ID: ALA4168403

Max Phase: Preclinical

Molecular Formula: C16H16ClF3N6O

Molecular Weight: 400.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

Standard InChI:  InChI=1S/C16H16ClF3N6O/c1-7-9(17)10-11(24-7)12(8(6-21)13(25-10)16(18,19)20)26-4-2-15(23,3-5-26)14(22)27/h24H,2-5,23H2,1H3,(H2,22,27)

Standard InChI Key:  SJDLSGMOAPOMGA-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: 400.79

Molecular Weight (Monoisotopic): 400.1026

AlogP: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 124.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.39

CX Basic pKa: 8.33

CX LogP: 1.38

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.99

References

1. Filipski KJ, Sammons MF, Bhattacharya SK, Panteleev J, Brown JA, Loria PM, Boehm M, Smith AC, Shavnya A, Conn EL, Song K, Weng Y, Facemire C, Jüppner H, Clerin V..  (2018)  Discovery of Orally Bioavailable Selective Inhibitors of the Sodium-Phosphate Cotransporter NaPi2a (SLC34A1).,  9  (5): [PMID:29795756] [10.1021/acsmedchemlett.8b00013]

Source

Source(1):

• Scientific Literature