ID: ALA2392644

Max Phase: Preclinical

Molecular Formula: C32H32N6O2S

Molecular Weight: 564.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@](C)(CO)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1

Standard InChI:  InChI=1S/C32H32N6O2S/c1-20(2)26-15-14-25-29(36-26)34-19-35-30(25)37-27-17-21(9-16-28(27)41-24-12-10-23(33)11-13-24)31(40)38-32(3,18-39)22-7-5-4-6-8-22/h4-17,19-20,39H,18,33H2,1-3H3,(H,38,40)(H,34,35,36,37)/t32-/m0/s1

Standard InChI Key:  PJXWXNSGPSWOFY-YTTGMZPUSA-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: 564.72

Molecular Weight (Monoisotopic): 564.2307

AlogP: 6.26

#Rotatable Bonds: 9

Polar Surface Area: 126.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.81

CX Basic pKa: 3.78

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -0.95

References

1. DeGoey DA, Betebenner DA, Grampovnik DJ, Liu D, Pratt JK, Tufano MD, He W, Krishnan P, Pilot-Matias TJ, Marsh KC, Molla A, Kempf DJ, Maring CJ..  (2013)  Discovery of pyrido[2,3-d]pyrimidine-based inhibitors of HCV NS5A.,  23  (12): [PMID:23642966] [10.1016/j.bmcl.2013.04.009]

Source

Source(1):

• Scientific Literature