ID: ALA3086863

Max Phase: Preclinical

Molecular Formula: C15H22N4O3

Molecular Weight: 306.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2[nH]c(CCCCCCCCC(=O)O)cc2c(=O)[nH]1

Standard InChI:  InChI=1S/C15H22N4O3/c16-15-18-13-11(14(22)19-15)9-10(17-13)7-5-3-1-2-4-6-8-12(20)21/h9H,1-8H2,(H,20,21)(H4,16,17,18,19,22)

Standard InChI Key:  SQEUPDXSHKECRJ-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: 306.37

Molecular Weight (Monoisotopic): 306.1692

AlogP: 2.19

#Rotatable Bonds: 9

Polar Surface Area: 124.86

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.30

CX Basic pKa: 4.61

CX LogP: 1.72

CX LogD: -0.09

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: 0.34

References

1. Wang Y, Cherian C, Orr S, Mitchell-Ryan S, Hou Z, Raghavan S, Matherly LH, Gangjee A..  (2013)  Tumor-targeting with novel non-benzoyl 6-substituted straight chain pyrrolo[2,3-d]pyrimidine antifolates via cellular uptake by folate receptor α and inhibition of de novo purine nucleotide biosynthesis.,  56  (21): [PMID:24111942] [10.1021/jm401139z]

Source

Source(1):

• Scientific Literature