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Compounds
ALA101921

1-Deoxy-nodulisporic Acid derivative

ID: ALA101921

Chembl Id: CHEMBL101921

PubChem CID: 44331415

Max Phase: Preclinical

Molecular Formula: C44H57NO5

Molecular Weight: 679.94

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C(C)[C@H]1Cc2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)OC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O

Standard InChI: InChI=1S/C44H57NO5/c1-23(2)31-21-29-34-26(30-22-40(4,5)50-41(6,7)35(30)37(34)47)20-27-28-19-25-14-15-32-42(8,17-12-13-24(3)39(48)49-11)33(46)16-18-43(32,9)44(25,10)38(28)45(31)36(27)29/h12-13,17,20,22,25,31-33,35,37,46-47H,1,14-16,18-19,21H2,2-11H3/b17-12+,24-13+/t25-,31+,32-,33-,35+,37+,42-,43-,44+/m0/s1

Standard InChI Key: GSYZKWDOYZOUJB-ALZCTPIASA-N

Alternative Forms

Parent:

ALA101921
methyl (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoa

Associated Targets(non-human)

Ctenocephalides felis (292 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 679.94	Molecular Weight (Monoisotopic): 679.4237	AlogP: 8.63	#Rotatable Bonds: 4
Polar Surface Area: 80.92	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.90	CX Basic pKa: ┄	CX LogP: 7.61	CX LogD: 7.61
Aromatic Rings: 2	Heavy Atoms: 50	QED Weighted: 0.15	Np Likeness Score: 2.95

References

1. Ondeyka JG, Dahl-Roshak AM, Tkacz JS, Zink DL, Zakson-Aiken M, Shoop WL, Goetz MA, Singh SB.. (2002) Nodulisporic acid B, B1, and B2: a series of 1'-deoxy-nodulisporic acids from Nodulisporium sp., 12 (20): [PMID:12270179] [10.1016/s0960-894x(02)00621-2]
2. Singh SB, Ondeyka JG, Jayasuriya H, Zink DL, Ha SN, Dahl-Roshak A, Greene J, Kim JA, Smith MM, Shoop W, Tkacz JS.. (2004) Nodulisporic acids D-F: structure, biological activities, and biogenetic relationships., 67 (9): [PMID:15387649] [10.1021/np0498455]

Source

Source(1):

Scientific Literature