ID: ALA5278529

Max Phase: Preclinical

Molecular Formula: C23H32O2

Molecular Weight: 340.51

Representations

Canonical SMILES:  C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1

Standard InChI:  InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11-

Standard InChI Key:  JMPZTWDLOGTBPM-XRYBSMBUSA-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: 340.51

Molecular Weight (Monoisotopic): 340.2402

AlogP: 6.27

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.57

CX Basic pKa:

CX LogP: 6.82

CX LogD: 4.07

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: 0.71

References

1. Liang C, Qiao G, Liu Y, Tian L, Hui N, Li J, Ma Y, Li H, Zhao Q, Cao W, Liu H, Ren X..  (2021)  Overview of all-trans-retinoic acid (ATRA) and its analogues: Structures, activities, and mechanisms in acute promyelocytic leukaemia.,  220  [PMID:33895500] [10.1016/j.ejmech.2021.113451]

Source

Source(1):

• Scientific Literature