ID: ALA395086

Max Phase: Preclinical

Molecular Formula: C25H25N5O4

Molecular Weight: 459.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1

Standard InChI:  InChI=1S/C25H25N5O4/c1-2-26-24(31)16-6-3-11-30(15-16)25(32)27-17-9-10-18-19(14-17)29-23(21-8-5-13-34-21)22(28-18)20-7-4-12-33-20/h4-5,7-10,12-14,16H,2-3,6,11,15H2,1H3,(H,26,31)(H,27,32)

Standard InChI Key:  JULWHPAQHMAFSK-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: 459.51

Molecular Weight (Monoisotopic): 459.1907

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 113.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.08

CX Basic pKa:

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.76

References

1. Zhang L, Qiu B, Xiong B, Li X, Li J, Wang X, Li J, Shen J..  (2007)  Quinoxalinylurea derivatives as a novel class of JSP-1 inhibitors.,  17  (8): [PMID:17303416] [10.1016/j.bmcl.2007.01.094]

Source

Source(1):

• Scientific Literature