ID: ALA1451139

Max Phase: Preclinical

Molecular Formula: C26H25N5O4

Molecular Weight: 471.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCCCCC32)C(=O)N1Cc1ccccc1

Standard InChI:  InChI=1S/C26H25N5O4/c32-22-18-15-26(23(33)28-25(35)31(24(26)34)16-17-9-3-1-4-10-17)19-11-5-2-7-13-29(19)21(18)27-20-12-6-8-14-30(20)22/h1,3-4,6,8-10,12,14,19H,2,5,7,11,13,15-16H2,(H,28,33,35)

Standard InChI Key:  UPCWTKFZPOUPRG-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: 471.52

Molecular Weight (Monoisotopic): 471.1907

AlogP: 2.26

#Rotatable Bonds: 2

Polar Surface Area: 104.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.41

CX Basic pKa: 0.75

CX LogP: 2.71

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays