ID: ALA1778071

Max Phase: Preclinical

Molecular Formula: C32H46N4O5S

Molecular Weight: 598.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)N(C(=O)C1CSCN1C(=O)C1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C32H46N4O5S/c1-30(2,3)36(29(41)23-16-42-17-35(23)28(40)22-9-11-25(37)33-22)27(39)21-8-7-19-18-6-10-24-32(5,15-13-26(38)34-24)20(18)12-14-31(19,21)4/h13,15,18-24H,6-12,14,16-17H2,1-5H3,(H,33,37)(H,34,38)/t18-,19-,20-,21+,22?,23?,24+,31-,32+/m0/s1

Standard InChI Key:  NCVRPJCPBRDPMA-KKNFFQFGSA-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: 598.81

Molecular Weight (Monoisotopic): 598.3189

AlogP: 3.23

#Rotatable Bonds: 3

Polar Surface Area: 115.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.20

CX Basic pKa:

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.48

Np Likeness Score: 0.83

References

1. Shuang Z, Jiazhen W, Lijuan Y, Zhuo L, Dahai Y, Jinfeng L, Jing Y, Yongtao L, En-Si W, Xuexun F..  (2011)  Synthesis and bioactivity of new Finasteride conjugate.,  21  (11): [PMID:21515045] [10.1016/j.bmcl.2011.03.102]

Source

Source(1):

• Scientific Literature