ID: ALA72299

Max Phase: Preclinical

Molecular Formula: C32H46N4O9S

Molecular Weight: 662.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@@]1(C(=O)OCc2ccccc2)[C@@H](OC(=O)C[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21

Standard InChI:  InChI=1S/C32H46N4O9S/c1-6-20(3)13-27(37)35-46(42,43)19-28(38)34-32(31(41)44-18-22-11-9-8-10-12-22)25-17-36(5)16-24(30(33)40)23(25)15-26(32)45-29(39)14-21(4)7-2/h8-12,16,20-21,23,25-26H,6-7,13-15,17-19H2,1-5H3,(H2,33,40)(H,34,38)(H,35,37)/t20-,21-,23-,25+,26-,32+/m0/s1

Standard InChI Key:  XNOOQRSYDRYCGC-WNNFODHDSA-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: 662.81

Molecular Weight (Monoisotopic): 662.2986

AlogP: 1.77

#Rotatable Bonds: 15

Polar Surface Area: 191.27

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa: 0.22

CX LogP: 1.99

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: 0.21

References

1. Banwell MG, Crasto CF, Easton CJ, Forrest AK, Karoli T, March DR, Mensah L, Nairn MR, O'Hanlon PJ, Oldham MD, Yue W..  (2000)  Analogues of SB-203207 as inhibitors of tRNA synthetases.,  10  (20): [PMID:11055334] [10.1016/s0960-894x(00)00456-x]

Source

Source(1):

• Scientific Literature