ID: ALA3244854

Max Phase: Preclinical

Molecular Formula: C22H22N6O6

Molecular Weight: 466.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1

Standard InChI:  InChI=1S/C22H22N6O6/c23-19-15-9-12(1-6-16(15)26-22(24)27-19)10-28(11-29)14-4-2-13(3-5-14)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t17-/m0/s1

Standard InChI Key:  WFKZHYAJLQEESN-KRWDZBQOSA-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: 466.45

Molecular Weight (Monoisotopic): 466.1601

AlogP: 1.00

#Rotatable Bonds: 10

Polar Surface Area: 201.83

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.33

CX Basic pKa: 7.05

CX LogP: -1.38

CX LogD: -5.18

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -0.37

References

1. Hynes JB, Eason DE, Garrett CM, Colvin PL..  (1977)  Quinazolines as inhibitors of dihydrofolate reductase. 4. Classical analogues of folic and isofolic acids.,  20  (4): [PMID:850245] [10.1021/jm00214a030]

Source

Source(1):

• Scientific Literature