ID: ALA83644

Max Phase: Preclinical

Molecular Formula: C20H23F2N9O3

Molecular Weight: 475.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(F)(F)CN)C(=O)O)cc1

Standard InChI:  InChI=1S/C20H23F2N9O3/c1-31(8-11-7-26-16-14(27-11)15(24)29-19(25)30-16)12-4-2-10(3-5-12)17(32)28-13(18(33)34)6-20(21,22)9-23/h2-5,7,13H,6,8-9,23H2,1H3,(H,28,32)(H,33,34)(H4,24,25,26,29,30)

Standard InChI Key:  AVMOJIXENQBMTQ-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: 475.46

Molecular Weight (Monoisotopic): 475.1892

AlogP: 0.39

#Rotatable Bonds: 9

Polar Surface Area: 199.26

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.83

CX Basic pKa: 7.31

CX LogP: -2.10

CX LogD: -2.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.75

References

1. Tsukamoto T, Haile WH, McGuire JJ, Coward JK..  (1996)  Synthesis and biological evaluation of N alpha-(4-amino-4-deoxy-10-methylpteroyl)-DL-4,4-difluoroornithine.,  39  (13): [PMID:8691451] [10.1021/jm960046w]

Source

Source(1):

• Scientific Literature