ID: ALA4228926

Max Phase: Preclinical

Molecular Formula: C25H29N3O4S

Molecular Weight: 467.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1

Standard InChI:  InChI=1S/C25H29N3O4S/c1-18(2)16-22(24(30)28-25(17-26)12-14-33(31,32)15-13-25)27-23(29)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,22H,12-16H2,1-2H3,(H,27,29)(H,28,30)/t22-/m0/s1

Standard InChI Key:  ULFKHVBAISSIOJ-QFIPXVFZSA-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: 467.59

Molecular Weight (Monoisotopic): 467.1879

AlogP: 3.09

#Rotatable Bonds: 7

Polar Surface Area: 116.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.45

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -0.93

References

1. Nizi E, Sferrazza A, Fabbrini D, Nardi V, Andreini M, Graziani R, Gennari N, Bresciani A, Paonessa G, Harper S..  (2018)  Peptidomimetic nitrile inhibitors of malarial protease falcipain-2 with high selectivity against human cathepsins.,  28  (9): [PMID:29615344] [10.1016/j.bmcl.2018.03.069]

Source

Source(1):

• Scientific Literature