ID: ALA277224

Max Phase: Preclinical

Molecular Formula: C30H39F3N2O2

Molecular Weight: 516.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C

Standard InChI:  InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14-15,19-21,23,34H,8-13,16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1

Standard InChI Key:  YBUBNNZIJZMUDV-WBDNBOLYSA-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: 516.65

Molecular Weight (Monoisotopic): 516.2964

AlogP: 6.86

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.69

CX Basic pKa:

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: 0.44

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