ID: ALA3417153

Max Phase: Preclinical

Molecular Formula: C37H53ClO5

Molecular Weight: 613.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C37H53ClO5/c1-21-14-17-37(32(42)43-20-23-8-10-24(38)11-9-23)19-18-34(5)25(28(37)22(21)2)12-13-27-35(34,6)16-15-26-33(3,4)30(40)29(39)31(41)36(26,27)7/h8-12,21-22,26-31,39-41H,13-20H2,1-7H3/t21-,22+,26+,27+,28+,29-,30+,31+,34-,35-,36+,37+/m1/s1

Standard InChI Key:  MZJFYDIGKWRMFU-LVOLWZCISA-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: 613.28

Molecular Weight (Monoisotopic): 612.3582

AlogP: 7.34

#Rotatable Bonds: 3

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 7.06

CX LogD: 7.06

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: 2.30

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