SID564734

ID: ALA1978508

Chembl Id: CHEMBL1978508

Cas Number: 136242-98-3

PubChem CID: 426244

Max Phase: Preclinical

Molecular Formula: C22H24N6O5

Molecular Weight: 452.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(CNc2ccc(C(=O)NC(CC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C22H24N6O5/c1-2-14-12(5-8-15-18(14)19(23)28-22(24)27-15)10-25-13-6-3-11(4-7-13)20(31)26-16(21(32)33)9-17(29)30/h3-8,16,25H,2,9-10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)

Standard InChI Key:  MALRUKQRDHTJPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1978508

   2-[[4-[(2,4-Diamino-5-ethylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid

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

Calculated Properties

Molecular Weight: 452.47

Molecular Weight (Monoisotopic): 452.1808

AlogP: 1.63

#Rotatable Bonds: 9

Polar Surface Area: 193.55

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.75

CX Basic pKa: 7.80

CX LogP: -0.58

CX LogD: -3.03

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays