ID: ALA1609890

Max Phase: Preclinical

Molecular Formula: C25H29N7O3

Molecular Weight: 475.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(O)nc12

Standard InChI:  InChI=1S/C25H29N7O3/c1-16-7-5-8-17-15-18(23(33)26-20(16)17)21(22-27-28-29-32(22)25(2,3)4)30-10-12-31(13-11-30)24(34)19-9-6-14-35-19/h5-9,14-15,21H,10-13H2,1-4H3,(H,26,33)

Standard InChI Key:  DZOGFCPFTIZXOT-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: 475.55

Molecular Weight (Monoisotopic): 475.2332

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 113.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.86

CX Basic pKa: 4.70

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.93

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays