ID: ALA3813740

Max Phase: Preclinical

Molecular Formula: C33H43N5O7

Molecular Weight: 621.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C

Standard InChI:  InChI=1S/C33H43N5O7/c1-5-44-28(39)12-11-25(18-24-13-14-34-30(24)40)35-32(42)27-17-23(16-22-9-7-6-8-10-22)19-38(27)33(43)29(20(2)3)36-31(41)26-15-21(4)45-37-26/h6-12,15,20,23-25,27,29H,5,13-14,16-19H2,1-4H3,(H,34,40)(H,35,42)(H,36,41)/b12-11+/t23-,24+,25-,27+,29+/m1/s1

Standard InChI Key:  KFHXWTPLVGYQTM-NBLOEBRGSA-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: 621.74

Molecular Weight (Monoisotopic): 621.3162

AlogP: 2.33

#Rotatable Bonds: 13

Polar Surface Area: 159.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa:

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -0.23

References

1. Kawatkar SP, Gagnon M, Hoesch V, Tiong-Yip C, Johnson K, Ek M, Nilsson E, Lister T, Olsson L, Patel J, Yu Q..  (2016)  Design and structure-activity relationships of novel inhibitors of human rhinovirus 3C protease.,  26  (14): [PMID:27265257] [10.1016/j.bmcl.2016.05.066]

Source

Source(1):

• Scientific Literature