ID: ALA3417130

Max Phase: Preclinical

Molecular Formula: C30H44O4

Molecular Weight: 468.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H]6O[C@H]6C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C30H44O4/c1-25(2)12-14-30(24(32)33)15-13-27(5)17(18(30)16-25)8-9-20-28(27,6)11-10-19-26(3,4)22(31)21-23(34-21)29(19,20)7/h8,18-21,23H,9-16H2,1-7H3,(H,32,33)/t18-,19-,20-,21-,23-,27+,28+,29-,30-/m0/s1

Standard InChI Key:  CZPUPXTWEPZIGN-KPIGWCSYSA-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: 468.68

Molecular Weight (Monoisotopic): 468.3240

AlogP: 6.43

#Rotatable Bonds: 1

Polar Surface Area: 66.90

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 6.53

CX LogD: 3.81

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: 3.19

References

1. Huang L, Luo H, Li Q, Wang D, Zhang J, Hao X, Yang X..  (2015)  Pentacyclic triterpene derivatives possessing polyhydroxyl ring A inhibit gram-positive bacteria growth by regulating metabolism and virulence genes expression.,  95  [PMID:25794790] [10.1016/j.ejmech.2015.01.015]

Source

Source(1):

• Scientific Literature