ID: ALA283123

Max Phase: Preclinical

Molecular Formula: C31H41ClN2O2

Molecular Weight: 509.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)N(c3ccc(Cl)cc3)C3CCCC3)[C@@]2(C)CCC1=O

Standard InChI:  InChI=1S/C31H41ClN2O2/c1-19-27(35)15-17-31(3)25-14-16-30(2)24(23(25)18-33-28(19)31)12-13-26(30)29(36)34(21-6-4-5-7-21)22-10-8-20(32)9-11-22/h8-11,21,23-26,33H,4-7,12-18H2,1-3H3/t23?,24?,25?,26-,30+,31-/m1/s1

Standard InChI Key:  HCXSUZWCTCKJCT-GIDNVIJNSA-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: 509.13

Molecular Weight (Monoisotopic): 508.2857

AlogP: 6.92

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: 0.51

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