ID: ALA457349

Max Phase: Preclinical

Molecular Formula: C30H36N6O2

Molecular Weight: 512.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1

Standard InChI:  InChI=1S/C30H36N6O2/c1-4-36(5-2)20-14-13-19-31-24-21-25(33-30(37)38-6-3)32-29-28(24)34-26(22-15-9-7-10-16-22)27(35-29)23-17-11-8-12-18-23/h7-12,15-18,21H,4-6,13-14,19-20H2,1-3H3,(H2,31,32,33,35,37)

Standard InChI Key:  JAMASXYVIJBNCE-UHFFFAOYSA-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: 512.66

Molecular Weight (Monoisotopic): 512.2900

AlogP: 6.46

#Rotatable Bonds: 12

Polar Surface Area: 92.27

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.79

CX Basic pKa: 10.32

CX LogP: 6.06

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.99

References

1. Ballell L, Field RA, Duncan K, Young RJ..  (2005)  New small-molecule synthetic antimycobacterials.,  49  (6): [PMID:15917508] [10.1128/aac.49.6.2153-2163.2005]

2. Mathew B, Srivastava S, Ross LJ, Suling WJ, White EL, Woolhiser LK, Lenaerts AJ, Reynolds RC..  (2011)  Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors.,  19  (23): [PMID:22024272] [10.1016/j.bmc.2011.09.062]

Source

Source(1):

• Scientific Literature