Pneumocandin B0

ID: ALA3037784

Cas Number: 135575-42-7

PubChem CID: 16119739

Max Phase: Preclinical

Molecular Formula: C50H80N8O17

Molecular Weight: 1065.23

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI: InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1

Standard InChI Key: DQXPFAADCTZLNL-FXDJFZINSA-N

Molfile:

     RDKit          2D

 76 79  0  0  0  0  0  0  0  0999 V2000
   33.2444   -4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0390   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5985  -11.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7299   -8.8297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1481   -5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6852   -3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   -5.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8723  -10.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6653   -4.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9417   -2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2127   -6.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2395   -5.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2643   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2936  -10.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0211   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2936   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5444   -5.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0126   -7.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5902   -8.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0213   -2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3751   -3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4371   -6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2107   -1.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2936   -7.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6298   -4.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   -6.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9760   -1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5902  -10.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4517   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4302   -4.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7888   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1399   -3.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2936   -9.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8723   -9.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7192   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5290   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7888   -4.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2076   -3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7186   -8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7668   -2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840   -6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7688   -4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0095   -6.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8012   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7274   -7.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7100   -5.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1481   -6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4371   -4.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7039   -1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -4.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0348   -3.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   -7.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -5.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2768   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5758   -3.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1794   -3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8609   -1.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840   -5.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2118   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4172   -4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6852   -4.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4474   -5.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8723   -6.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2097   -4.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7186   -6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0410   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8723   -7.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6546   -5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1594   -4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4371   -7.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1358   -3.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0066   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0100   -7.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33 19  1  0
 54  5  2  0
 61 42  2  0
 45 23  1  0
 31 20  1  0
 53 26  1  0
 22 73  1  6
 14 33  2  0
  1 63  1  0
 28  8  2  0
 19 37  1  0
 62 45  1  0
 64 13  1  0
 40 53  1  0
 48  5  1  0
 16 42  1  0
 37 70  1  6
 27 45  2  0
 35 44  1  0
 34 19  2  0
 13  6  1  1
 41 10  1  0
 42 66  1  0
  8 34  1  0
 57 55  1  1
 25 21  1  6
 49 69  1  0
 74 32  1  0
 11 22  1  0
 30 32  1  1
 51 32  2  0
  3 28  1  0
 38 39  2  0
 65 22  1  0
 30  7  1  0
 58 41  1  0
 50 56  1  0
  9  1  1  0
 72 25  1  0
 10 36  1  0
 49 52  1  1
 57 59  1  0
 22 35  1  0
 47 11  1  0
 28 14  1  0
 59 74  1  0
 48 66  1  1
 56 29  1  0
 46 35  2  0
 39 31  1  0
 37 24  1  0
 12 47  1  0
 25 30  1  0
 24 18  1  6
 59 60  1  6
 47 17  1  6
 12 65  1  0
  5  7  1  0
 69 65  1  0
 31 23  1  6
 52 39  1  0
 72 71  1  0
  4 40  1  0
 24 16  1  0
 16 44  1  1
 13 49  1  0
 26 48  1  0
 67 69  2  0
 36 50  1  0
 58 43  1  6
 63 75  1  0
 26 68  1  1
  2 62  1  0
 75 58  1  0
 63 15  1  6
 71  7  1  0
 20 57  1  0
 29  2  1  0
 40 76  2  0
M  END

Associated Targets(non-human)

CaFKS1 Beta-1,3-glucan synthase (151 Activities)

Discover Target: CaFKS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meyerozyma guilliermondii (575 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aspergillus fumigatus (16427 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cryptococcus neoformans (21258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida parapsilosis (8521 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pichia kudriavzevii (7448 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Clavispora lusitaniae (671 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nakaseomyces glabratus (9108 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1065.23	Molecular Weight (Monoisotopic): 1064.5641	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Singh SB, Herath K, Kahn JN, Mann P, Abruzzo G, Motyl M.. (2013) Synthesis and antifungal evaluation of pentyloxyl-diphenylisoxazoloyl pneumocandins and echinocandins., 23 (11): [PMID:23623416] [10.1016/j.bmcl.2013.03.115]
2. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B]
3. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Pneumocandin B0

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source