ID: ALA2362461

Max Phase: Preclinical

Molecular Formula: C25H31N5O4

Molecular Weight: 465.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2

Standard InChI:  InChI=1S/C25H31N5O4/c1-16(2)6-7-19-10-20-23(28-11-19)34-22(17(3)13-30(24(20)32)18(4)15-31)14-29(5)25(33)21-12-26-8-9-27-21/h8-12,16-18,22,31H,13-15H2,1-5H3/t17-,18+,22+/m1/s1

Standard InChI Key:  WZOUSSQIVKGRPD-FGSXEWAUSA-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: 465.55

Molecular Weight (Monoisotopic): 465.2376

AlogP: 1.87

#Rotatable Bonds: 5

Polar Surface Area: 108.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.51

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.67

Np Likeness Score: -0.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays