ID: ALA3142552

Max Phase: Preclinical

Molecular Formula: C33H52N4O9S

Molecular Weight: 680.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(CCS(C)(=O)=O)C(=O)OC

Standard InChI:  InChI=1S/C33H52N4O9S/c1-11-37(26(31(41)45-9)17-18-47(10,43)44)30(40)25(20-23-15-13-12-14-16-23)35-28(38)24(19-21(2)3)34-29(39)27(22(4)5)36-32(42)46-33(6,7)8/h11-16,21-22,24-27H,1,17-20H2,2-10H3,(H,34,39)(H,35,38)(H,36,42)/t24-,25-,26?,27-/m0/s1

Standard InChI Key:  KJMLKJMUEQIUJV-DUNLCCOXSA-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: 680.87

Molecular Weight (Monoisotopic): 680.3455

AlogP: 2.74

#Rotatable Bonds: 17

Polar Surface Area: 177.28

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.95

CX Basic pKa:

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.21

Np Likeness Score: -0.31

References

1. Kong JS, Venkatraman S, Furness K, Nimkar S, Shepherd TA, Wang QM, Aubé J, Hanzlik RP..  (1998)  Synthesis and evaluation of peptidyl Michael acceptors that inactivate human rhinovirus 3C protease and inhibit virus replication.,  41  (14): [PMID:9651162] [10.1021/jm980114+]

Source

Source(1):

• Scientific Literature