Nodulisporic acid D2 methyl ester

ID: ALA505385

PubChem CID: 11319629

Max Phase: Preclinical

Molecular Formula: C39H53NO6

Molecular Weight: 631.85

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Nodulisporic Acid D2 Methyl Ester | CHEMBL505385|Nodulisporic acid D2 methyl ester

Canonical SMILES:  COC(=O)[C@@H](C)[C@@H](O)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4Cc5c([nH]c6cc7c(cc56)C5=CC(C)(C)OC(C)(C)[C@H]5C7)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1

Standard InChI:  InChI=1S/C39H53NO6/c1-20(33(42)44-9)31(41)29-19-37(7)30-11-10-22-16-25-24-17-23-21(14-27-26(23)18-34(2,3)46-35(27,4)5)15-28(24)40-32(25)38(22,8)36(30,6)12-13-39(37,43)45-29/h15,17-18,20,22,27,29-31,40-41,43H,10-14,16,19H2,1-9H3/t20-,22-,27-,29-,30+,31+,36-,37-,38+,39-/m0/s1

Standard InChI Key:  LGRXZPOYTCHPCH-DSOITLKOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA505385

   NODULISPORIC ACID D2 METHYL ESTER

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 631.85

Molecular Weight (Monoisotopic): 631.3873

AlogP: 6.60

#Rotatable Bonds: 3

Polar Surface Area: 101.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.66

CX Basic pKa: ┄

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.33

Np Likeness Score: 2.72

References

1. 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