ID: ALA5177453

Max Phase: Preclinical

Molecular Formula: C22H24N8

Molecular Weight: 400.49

Representations

Canonical SMILES:  Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1ccc2cn[nH]c2c1

Standard InChI:  InChI=1S/C22H24N8/c1-15-13-24-22(27-17-4-6-19(7-5-17)30-10-8-23-9-11-30)28-21(15)26-18-3-2-16-14-25-29-20(16)12-18/h2-7,12-14,23H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)

Standard InChI Key:  ZECGOWQXESMVBI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 400.49

Molecular Weight (Monoisotopic): 400.2124

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 93.79

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 8.91

CX LogP: 3.61

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.61

References

1. Chen X, Liu L, Liu P, Chen Y, Lin D, Yan H, Yan Q, Wang Y, Qiu Y, Fang B, Huang H, Qian J, Zhao Y, Du Z, Zhang Q, Li X, Zheng X, Liu Z..  (2022)  Discovery of Potent and Orally Bioavailable Platelet-Derived Growth Factor Receptor (PDGFR) Inhibitors for the Treatment of Osteosarcoma.,  65  (7.0): [PMID:35239349] [10.1021/acs.jmedchem.1c01732]

Source

Source(1):

• Scientific Literature