ID: ALA4552920

Max Phase: Preclinical

Molecular Formula: C37H51FO5

Molecular Weight: 594.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6F)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C37H51FO5/c1-32(2)16-18-37(31(41)42)19-17-35(6)23(24(37)20-32)12-13-28-34(5)21-26(43-30(40)22-10-8-9-11-25(22)38)29(39)33(3,4)27(34)14-15-36(28,35)7/h8-12,24,26-29,39H,13-21H2,1-7H3,(H,41,42)/t24-,26+,27-,28+,29-,34-,35+,36+,37-/m0/s1

Standard InChI Key:  PNDPZRWXKGUQTO-VCIHGHCBSA-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: 594.81

Molecular Weight (Monoisotopic): 594.3721

AlogP: 8.21

#Rotatable Bonds: 3

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.74

CX Basic pKa:

CX LogP: 8.16

CX LogD: 5.56

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: 2.34

References

1. Serbian I, Siewert B, Al-Harrasi A, Csuk R..  (2019)  2-O-(2-chlorobenzoyl) maslinic acid triggers apoptosis in A2780 human ovarian carcinoma cells.,  180  [PMID:31330447] [10.1016/j.ejmech.2019.07.049]

Source

Source(1):

• Scientific Literature