sodium 2-((((1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(2-carboxylatobenzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)methoxy)carbonyl)benzoate

ID: ALA3341960

Chembl Id: CHEMBL3341960

PubChem CID: 118716170

Max Phase: Preclinical

Molecular Formula: C46H56Na2O8

Molecular Weight: 738.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.[Na+].[Na+]

Standard InChI:  InChI=1S/C46H58O8.2Na/c1-27-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(46)28(27)2)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50;;/h8-16,27-28,34-37H,17-26H2,1-7H3,(H,47,48)(H,49,50);;/q;2*+1/p-2/t27-,28+,34+,35-,36+,37+,43+,44-,45-,46-;;/m1../s1

Standard InChI Key:  VSJPDPINCQKVMW-BDGGLUIWSA-L

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

Calculated Properties

Molecular Weight: 738.96

Molecular Weight (Monoisotopic): 738.4132

AlogP: 10.12

#Rotatable Bonds: 7

Polar Surface Area: 127.20

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.78

CX Basic pKa: ┄

CX LogP: 10.42

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.21

Np Likeness Score: 1.92

References

1. Ye N, Ding Y, Wild C, Shen Q, Zhou J..  (2014)  Small molecule inhibitors targeting activator protein 1 (AP-1).,  57  (16): [PMID:24831826] [10.1021/jm5004733]

Source

Source(1):

• Scientific Literature