ID: ALA5279950

Max Phase: Preclinical

Molecular Formula: C19H28O2

Molecular Weight: 288.43

Representations

Canonical SMILES:  C=C1C[C@@]23CCC4[C@H](C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3

Standard InChI:  InChI=1S/C19H28O2/c1-12-10-19-9-7-15-14(17(20)21)4-3-8-18(15,2)16(19)6-5-13(12)11-19/h13-16H,1,3-11H2,2H3,(H,20,21)/t13-,14-,15?,16+,18-,19-/m1/s1

Standard InChI Key:  SISSQSMZCMEAHK-VDQFEJKLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.43

Molecular Weight (Monoisotopic): 288.2089

AlogP: 4.65

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.85

CX Basic pKa:

CX LogP: 4.25

CX LogD: 1.75

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: 2.83

References

1. An Q, Li C, Chen Y, Deng Y, Yang T, Luo Y..  (2020)  Repurposed drug candidates for antituberculosis therapy.,  192  [PMID:32126450] [10.1016/j.ejmech.2020.112175]

Source

Source(1):

• Scientific Literature