ID: ALA3753791

Max Phase: Preclinical

Molecular Formula: C22H30N4O

Molecular Weight: 366.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(c5nnn[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C22H30N4O/c1-13(27)17-6-7-18-16-5-4-15-12-14(20-23-25-26-24-20)8-10-21(15,2)19(16)9-11-22(17,18)3/h4,12,16-19H,5-11H2,1-3H3,(H,23,24,25,26)/t16-,17?,18-,19-,21-,22+/m0/s1

Standard InChI Key:  CBSJGFZRZULEDU-VXTLHUCTSA-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: 366.51

Molecular Weight (Monoisotopic): 366.2420

AlogP: 4.36

#Rotatable Bonds: 2

Polar Surface Area: 71.53

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.30

CX Basic pKa:

CX LogP: 3.76

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: 1.35

References

1. Aggarwal S, Mahapatra MK, Kumar R, Bhardwaj TR, Hartmann RW, Haupenthal J, Kumar M..  (2016)  Synthesis and biological evaluation of 3-tetrazolo steroidal analogs: Novel class of 5α-reductase inhibitors.,  24  (4): [PMID:26780831] [10.1016/j.bmc.2015.12.048]

Source

Source(1):

• Scientific Literature