ID: ALA4204554

Max Phase: Preclinical

Molecular Formula: C17H19FN4O4S

Molecular Weight: 394.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)CC2)n1

Standard InChI:  InChI=1S/C17H19FN4O4S/c1-11-20-15(19)10-16(21-11)26-13-6-8-22(9-7-13)17(23)12-2-4-14(5-3-12)27(18,24)25/h2-5,10,13H,6-9H2,1H3,(H2,19,20,21)

Standard InChI Key:  CVUGMFABZAFDNS-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: 394.43

Molecular Weight (Monoisotopic): 394.1111

AlogP: 1.71

#Rotatable Bonds: 4

Polar Surface Area: 115.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.08

CX LogP: 1.57

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -0.82

References

1. Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT..  (2018)  Small molecule inhibitors of anthrax edema factor.,  28  (2): [PMID:29198864] [10.1016/j.bmcl.2017.11.040]

Source

Source(1):

• Scientific Literature