ID: ALA3407988

Max Phase: Preclinical

Molecular Formula: C22H21N7O3

Molecular Weight: 431.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2[nH]c(CC(=O)NCc3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C22H21N7O3/c23-22-28-19-17(21(32)29-22)8-16(27-19)9-18(30)25-11-13-3-5-15(6-4-13)20(31)26-12-14-2-1-7-24-10-14/h1-8,10H,9,11-12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32)

Standard InChI Key:  PHAKUMPYSAGZSE-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: 431.46

Molecular Weight (Monoisotopic): 431.1706

AlogP: 1.02

#Rotatable Bonds: 7

Polar Surface Area: 158.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.07

CX Basic pKa: 5.06

CX LogP: -0.05

CX LogD: -0.06

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -1.07

References

1. Liu Y, Zhang C, Zhang H, Li M, Yuan J, Zhang Y, Zhou J, Guo H, Zhao L, Du Y, Wang L, Ren L..  (2015)  Synthesis and antitumor activity of a novel series of 6-substituted pyrrolo[2,3-d]pyrimidines as potential nonclassical antifolates targeting both thymidylate and purine nucleotide biosynthesis.,  93  [PMID:25668494] [10.1016/j.ejmech.2015.01.055]

Source

Source(1):

• Scientific Literature