ID: ALA3235144

Max Phase: Preclinical

Molecular Formula: C15H18F2N6O3

Molecular Weight: 368.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccn([C@@H]2O[C@H](CN3CCn4nccc4C3)[C@@H](O)C2(F)F)c(=O)n1

Standard InChI:  InChI=1S/C15H18F2N6O3/c16-15(17)12(24)10(8-21-5-6-23-9(7-21)1-3-19-23)26-13(15)22-4-2-11(18)20-14(22)25/h1-4,10,12-13,24H,5-8H2,(H2,18,20,25)/t10-,12-,13-/m1/s1

Standard InChI Key:  MKUIYMQGVZUIHW-RAIGVLPGSA-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: 368.34

Molecular Weight (Monoisotopic): 368.1408

AlogP: -0.57

#Rotatable Bonds: 3

Polar Surface Area: 111.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.55

CX Basic pKa: 5.29

CX LogP: -0.86

CX LogD: -0.86

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.07

References

1. Labroli MA, Dwyer MP, Shen R, Popovici-Muller J, Pu Q, Wyss D, McCoy M, Barrett D, Davis N, Seghezzi W, Shanahan F, Taricani L, Beaumont M, Malinao MC, Parry D, Guzi TJ..  (2014)  The identification of novel 5'-amino gemcitabine analogs as potent RRM1 inhibitors.,  22  (7): [PMID:24588962] [10.1016/j.bmc.2014.02.007]

Source

Source(1):

• Scientific Literature