ID: ALA4537200

Max Phase: Preclinical

Molecular Formula: C32H53NO5

Molecular Weight: 531.78

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)/C=C/NC=O

Standard InChI:  InChI=1S/C32H53NO5/c1-27(2,26(35)37-9)23-13-16-31(7)24(29(23,5)18-19-33-20-34)11-10-21-22(12-15-30(21,31)6)32(8)17-14-25(38-32)28(3,4)36/h18-25,36H,10-17H2,1-9H3,(H,33,34)/b19-18+/t21-,22+,23+,24-,25-,29+,30-,31-,32+/m1/s1

Standard InChI Key:  TVSYJTUOHNAVBG-FKWPEFJDSA-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: 531.78

Molecular Weight (Monoisotopic): 531.3924

AlogP: 6.02

#Rotatable Bonds: 7

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: 2.57

References

1. Othman N, Pan L, Mejin M, Voong JC, Chai HB, Pannell CM, Kinghorn AD, Yeo TC..  (2016)  Cyclopenta[b]benzofuran and Secodammarane Derivatives from the Stems of Aglaia stellatopilosa.,  79  (4): [PMID:26974604] [10.1021/acs.jnatprod.5b00810]

Source

Source(1):

• Scientific Literature