ID: ALA2331814

Max Phase: Preclinical

Molecular Formula: C36H42N2O9

Molecular Weight: 646.74

Molecule Type: Small molecule

Representations

Synonyms (2): Perviridisin A | Perviridisin B
Synonyms from Alternative Forms(2):

Canonical SMILES:  COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@](O)(C2O)[C@@H](c2ccccc2)[C@@H]3C(=O)NCCCCNC(=O)/C(C)=C/CO)cc1

Standard InChI:  InChI=1S/C36H42N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(43)30-27(46-4)20-26(45-3)21-28(30)47-36(31,34(35)42)24-12-14-25(44-2)15-13-24/h5-7,10-16,20-21,29,31,34,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)(H,38,41)/b22-16+/t29-,31+,34?,35-,36+/m0/s1

Standard InChI Key:  ZPZIOXSKRNWLQT-YFLBEWKFSA-N

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

Properties

Molecular Weight: 646.74

Molecular Weight (Monoisotopic): 646.2890

AlogP: 2.91

#Rotatable Bonds: 13

Polar Surface Area: 155.81

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.17

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: 1.15

References

1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD..  (2013)  Bioactive flavaglines and other constituents isolated from Aglaia perviridis.,  76  (3): [PMID:23301897] [10.1021/np3007588]

2. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD..  (2013)  Bioactive flavaglines and other constituents isolated from Aglaia perviridis.,  76  (3): [PMID:23301897] [10.1021/np3007588]

Source

Source(1):

• Scientific Literature