ID: ALA3321808

Max Phase: Preclinical

Molecular Formula: C20H16N8O

Molecular Weight: 384.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nnc(-c2cccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)c2)[nH]1

Standard InChI:  InChI=1S/C20H16N8O/c1-10-23-19(27-26-10)11-5-4-6-12(9-11)28-17(21)15(18(22)29)16-20(28)25-14-8-3-2-7-13(14)24-16/h2-9H,21H2,1H3,(H2,22,29)(H,23,26,27)

Standard InChI Key:  KEHIAIYAOIMYGP-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: 384.40

Molecular Weight (Monoisotopic): 384.1447

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 141.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa: 3.01

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.40

References

1. Unzue A, Dong J, Lafleur K, Zhao H, Frugier E, Caflisch A, Nevado C..  (2014)  Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: structure-based design, synthesis, and in vivo validation.,  57  (15): [PMID:25076195] [10.1021/jm5009242]

Source

Source(1):

• Scientific Literature