ID: ALA381706

Max Phase: Preclinical

Molecular Formula: C19H20F3N9O3

Molecular Weight: 479.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(O)n1

Standard InChI:  InChI=1S/C19H20F3N9O3/c20-19(21,22)14(32)11(2-1-3-12-15(23)26-18(24)27-17(12)34)9-4-6-10(7-5-9)16(33)25-8-13-28-30-31-29-13/h4-7,11H,1-3,8H2,(H,25,33)(H,28,29,30,31)(H5,23,24,26,27,34)

Standard InChI Key:  AWYPXHGWECVZMX-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: 479.42

Molecular Weight (Monoisotopic): 479.1641

AlogP: 1.03

#Rotatable Bonds: 9

Polar Surface Area: 198.68

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.75

CX Basic pKa: 4.10

CX LogP: 2.85

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.94

References

1. DeMartino JK, Hwang I, Xu L, Wilson IA, Boger DL..  (2006)  Discovery of a potent, nonpolyglutamatable inhibitor of glycinamide ribonucleotide transformylase.,  49  (10): [PMID:16686541] [10.1021/jm0601147]

Source

Source(1):

• Scientific Literature