2-(4-((2-amino-4-hydroxy-5-methylquinazolin-6-yl)methylamino)benzamido)pentanedioic acid

ID: ALA3228315

Chembl Id: CHEMBL3228315

PubChem CID: 136609987

Max Phase: Preclinical

Molecular Formula: C22H23N5O6

Molecular Weight: 453.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12

Standard InChI:  InChI=1S/C22H23N5O6/c1-11-13(4-7-15-18(11)20(31)27-22(23)26-15)10-24-14-5-2-12(3-6-14)19(30)25-16(21(32)33)8-9-17(28)29/h2-7,16,24H,8-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)

Standard InChI Key:  IRHZKENEQYFGGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3228315

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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: 453.46

Molecular Weight (Monoisotopic): 453.1648

AlogP: 1.89

#Rotatable Bonds: 9

Polar Surface Area: 187.76

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.32

CX Basic pKa: 2.63

CX LogP: 1.46

CX LogD: -4.49

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.48

References

1. Chen BK, Horváth C, Bertino JR..  (1979)  Multivariate analysis and quantitative structure-activity relationships. Inhibition of dihydrofolate reductase and thymidylate synthetase by quinazolines.,  22  (5): [PMID:110930] [10.1021/jm00191a005]

Source

Source(1):

• Scientific Literature