ID: ALA2316962

Max Phase: Preclinical

Molecular Formula: C19H20ClN5O2

Molecular Weight: 385.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1

Standard InChI:  InChI=1S/C19H20ClN5O2/c1-10(26)16(21)18(27)23-9-11-3-2-4-12(7-11)13-5-6-14-15(8-13)24-19(20)25-17(14)22/h2-8,10,16,26H,9,21H2,1H3,(H,23,27)(H2,22,24,25)/t10-,16+/m1/s1

Standard InChI Key:  YAOLHMOKRGWWOB-HWPZZCPQSA-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: 385.86

Molecular Weight (Monoisotopic): 385.1306

AlogP: 1.86

#Rotatable Bonds: 5

Polar Surface Area: 127.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.69

CX Basic pKa: 7.92

CX LogP: 1.71

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.64

References

1. Teng M, Hilgers MT, Cunningham ML, Borchardt A, Locke JB, Abraham S, Haley G, Kwan BP, Hall C, Hough GW, Shaw KJ, Finn J..  (2013)  Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design.,  56  (4): [PMID:23362938] [10.1021/jm301756m]

Source

Source(1):

• Scientific Literature