ID: ALA2286185

Max Phase: Preclinical

Molecular Formula: C21H18F4N4O2

Molecular Weight: 434.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOC(=O)[C@@H](Nc1c(-c2c(F)cc(F)cc2F)c(F)nc2nccnc12)C(C)C

Standard InChI:  InChI=1S/C21H18F4N4O2/c1-4-7-31-21(30)16(10(2)3)28-17-15(14-12(23)8-11(22)9-13(14)24)19(25)29-20-18(17)26-5-6-27-20/h4-6,8-10,16H,1,7H2,2-3H3,(H,27,28,29)/t16-/m0/s1

Standard InChI Key:  TUIVYWIEOBSLTH-INIZCTEOSA-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: 434.39

Molecular Weight (Monoisotopic): 434.1366

AlogP: 4.41

#Rotatable Bonds: 7

Polar Surface Area: 77.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.67

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: -0.68

References

1. Crowley PJ, Lamberth C, Müller U, Wendeborn S, Nebel K, Williams J, Sageot OA, Carter N, Mathie T, Kempf HJ, Godwin J, Schneiter P, Dobler MR..  (2010)  Synthesis and fungicidal activity of tubulin polymerisation promoters. Part 1: pyrido[2,3-b]pyrazines.,  66  (2): [PMID:19795441] [10.1002/ps.1852]

Source

Source(1):

• Scientific Literature