ID: ALA280155

Max Phase: Preclinical

Molecular Formula: C25H32N2O2

Molecular Weight: 392.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C25H32N2O2/c1-24-13-11-20-18(15-26-22-14-17(28)10-12-25(20,22)2)19(24)8-9-21(24)23(29)27-16-6-4-3-5-7-16/h3-7,14,18-21,26H,8-13,15H2,1-2H3,(H,27,29)/t18?,19?,20?,21-,24+,25-/m1/s1

Standard InChI Key:  NEXQLYFTKBAWDD-KFFMOSLCSA-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: 392.54

Molecular Weight (Monoisotopic): 392.2464

AlogP: 4.54

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: 0.90

References

1. Kenny B, Ballard S, Blagg J, Fox D..  (1997)  Pharmacological options in the treatment of benign prostatic hyperplasia.,  40  (9): [PMID:9135028] [10.1021/jm960697s]

2. Frye SV, Haffner CD, Maloney PR, Hiner RN, Dorsey GF, Noe RA, Unwalla RJ, Batchelor KW, Bramson HN, Stuart JD..  (1995)  Structure-activity relationships for inhibition of type 1 and 2 human 5 alpha-reductase and human adrenal 3 beta-hydroxy-delta 5-steroid dehydrogenase/3-keto-delta 5-steroid isomerase by 6-azaandrost-4-en-3-ones: optimization of the C17 substituent.,  38  (14): [PMID:7629802] [10.1021/jm00014a015]

Source

Source(1):

• Scientific Literature