ID: ALA2414261

Max Phase: Preclinical

Molecular Formula: C25H27Cl2N7

Molecular Weight: 496.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1

Standard InChI:  InChI=1S/C25H27Cl2N7/c1-25(2,3)34-24(29-30-31-34)23(17-4-6-18(26)7-5-17)33-14-12-32(13-15-33)22-10-11-28-21-16-19(27)8-9-20(21)22/h4-11,16,23H,12-15H2,1-3H3

Standard InChI Key:  BNJZINVVRMJCLH-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: 496.45

Molecular Weight (Monoisotopic): 495.1705

AlogP: 5.19

#Rotatable Bonds: 4

Polar Surface Area: 62.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.18

CX LogP: 5.46

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.81

References

1. Pandey S, Agarwal P, Srivastava K, Rajakumar S, Puri SK, Verma P, Saxena JK, Sharma A, Lal J, Chauhan PM..  (2013)  Synthesis and bioevaluation of novel 4-aminoquinoline-tetrazole derivatives as potent antimalarial agents.,  66  [PMID:23792317] [10.1016/j.ejmech.2013.05.023]

Source

Source(1):

• Scientific Literature