ID: ALA3325604

Max Phase: Preclinical

Molecular Formula: C24H17N7O

Molecular Weight: 419.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)c1cn2c(-c3ccc(-c4ccn[nH]4)cc3)cnc2cn1)c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C24H17N7O/c1-30(19-8-2-16(12-25)3-9-19)24(32)21-15-31-22(13-27-23(31)14-26-21)18-6-4-17(5-7-18)20-10-11-28-29-20/h2-11,13-15H,1H3,(H,28,29)

Standard InChI Key:  YEUDDPVZLPYOJS-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: 419.45

Molecular Weight (Monoisotopic): 419.1495

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 102.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.97

CX Basic pKa: 2.84

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.86

References

1. Zou B, Nagle A, Chatterjee AK, Leong SY, Tan LJ, Sim WL, Mishra P, Guntapalli P, Tully DC, Lakshminarayana SB, Lim CS, Tan YC, Abas SN, Bodenreider C, Kuhen KL, Gagaring K, Borboa R, Chang J, Li C, Hollenbeck T, Tuntland T, Zeeman AM, Kocken CH, McNamara C, Kato N, Winzeler EA, Yeung BK, Diagana TT, Smith PW, Roland J..  (2014)  Lead optimization of imidazopyrazines: a new class of antimalarial with activity on Plasmodium liver stages.,  5  (8): [PMID:25147620] [10.1021/ml500244m]

Source

Source(1):

• Scientific Literature