ID: ALA3425703

Max Phase: Preclinical

Molecular Formula: C24H21ClN4O

Molecular Weight: 416.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12

Standard InChI:  InChI=1S/C24H21ClN4O/c1-16(30)26-12-13-27-24-21-14-18-4-2-3-5-19(18)15-22(21)28-23(29-24)11-8-17-6-9-20(25)10-7-17/h2-11,14-15H,12-13H2,1H3,(H,26,30)(H,27,28,29)/b11-8+

Standard InChI Key:  DLFGWZUCLJXJJZ-DHZHZOJOSA-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: 416.91

Molecular Weight (Monoisotopic): 416.1404

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.90

References

1. Nepomuceno GM, Chan KM, Huynh V, Martin KS, Moore JT, O'Brien TE, Pollo LA, Sarabia FJ, Tadeus C, Yao Z, Anderson DE, Ames JB, Shaw JT..  (2015)  Synthesis and Evaluation of Quinazolines as Inhibitors of the Bacterial Cell Division Protein FtsZ.,  6  (3): [PMID:25815151] [10.1021/ml500497s]

Source

Source(1):

• Scientific Literature