ID: ALA4465953

Max Phase: Preclinical

Molecular Formula: C26H37NO3

Molecular Weight: 411.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@]12C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@H]([C@@H](C)/C=C\C=C(C)C)/C4=C/C=C(/C(=O)N1)[C@@H]32

Standard InChI:  InChI=1S/C26H37NO3/c1-16(2)8-7-9-17(3)18-12-13-24(4)14-21-22-19(10-11-20(18)24)23(28)27-26(22,30-6)15-25(21,5)29/h7-11,17-18,21-22,29H,12-15H2,1-6H3,(H,27,28)/b9-7-,19-10+,20-11-/t17-,18+,21-,22-,24+,25+,26-/m0/s1

Standard InChI Key:  IEOHVPIKTTWVQR-DEDHROECSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 411.59

Molecular Weight (Monoisotopic): 411.2773

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.13

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: 2.27

References

1. Cai R, Jiang H, Mo Y, Guo H, Li C, Long Y, Zang Z, She Z..  (2019)  Ophiobolin-Type Sesterterpenoids from the Mangrove Endophytic Fungus Aspergillus sp. ZJ-68.,  82  (8): [PMID:31365251] [10.1021/acs.jnatprod.9b00462]

Source

Source(1):

• Scientific Literature