ID: ALA1627708

Max Phase: Preclinical

Molecular Formula: C26H36FNO3

Molecular Weight: 429.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4F)[C@H]3CC[C@]12C)C(C)C

Standard InChI:  InChI=1S/C26H36FNO3/c1-14(2)28(15(3)4)24(29)22-11-10-21-18-7-8-19-16(17(18)12-13-26(21,22)5)6-9-20(23(19)27)25(30)31/h6,9,14-15,17-18,21-22H,7-8,10-13H2,1-5H3,(H,30,31)/t17-,18-,21+,22-,26+/m1/s1

Standard InChI Key:  AFYZMYCLFAICHU-SGNNQLCQSA-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: 429.58

Molecular Weight (Monoisotopic): 429.2679

AlogP: 5.64

#Rotatable Bonds: 4

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.47

CX Basic pKa: 1.04

CX LogP: 5.49

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: 0.66

References

1. Holt DA, Levy MA, Ladd DL, Oh HJ, Erb JM, Heaslip JI, Brandt M, Metcalf BW..  (1990)  Steroidal A ring aryl carboxylic acids: a new class of steroid 5 alpha-reductase inhibitors.,  33  (3): [PMID:2308144] [10.1021/jm00165a009]

Source

Source(1):

• Scientific Literature