ID: ALA3330291

Max Phase: Preclinical

Molecular Formula: C25H17F4N3O4S

Molecular Weight: 531.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(C[C@](O)(CS(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C25H17F4N3O4S/c26-19-6-9-21(10-7-19)37(35,36)15-24(34,12-16-1-3-17(13-30)4-2-16)23(33)32-20-8-5-18(14-31)22(11-20)25(27,28)29/h1-11,34H,12,15H2,(H,32,33)/t24-/m0/s1

Standard InChI Key:  KZBSCKMURDGSPN-DEOSSOPVSA-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: 531.49

Molecular Weight (Monoisotopic): 531.0876

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 131.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.42

CX Basic pKa:

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.41

References

1. Guerrini A, Tesei A, Ferroni C, Paganelli G, Zamagni A, Carloni S, Di Donato M, Castoria G, Leonetti C, Porru M, De Cesare M, Zaffaroni N, Beretta GL, Del Rio A, Varchi G..  (2014)  A new avenue toward androgen receptor pan-antagonists: C2 sterically hindered substitution of hydroxy-propanamides.,  57  (17): [PMID:25121586] [10.1021/jm5005122]

Source

Source(1):

• Scientific Literature