ID: ALA4088903

Max Phase: Preclinical

Molecular Formula: C19H16F2N8O2

Molecular Weight: 426.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Nc1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N

Standard InChI:  InChI=1S/C19H16F2N8O2/c1-31-19(30)25-15-16(22)26-18(27-17(15)23)29-13-7-10(20)8-24-14(13)12(28-29)6-9-4-2-3-5-11(9)21/h2-5,7-8H,6H2,1H3,(H,25,30)(H4,22,23,26,27)

Standard InChI Key:  ILRWHUXQVFWDIK-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: 426.39

Molecular Weight (Monoisotopic): 426.1364

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 146.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 3.25

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.43

References

1. Follmann M, Ackerstaff J, Redlich G, Wunder F, Lang D, Kern A, Fey P, Griebenow N, Kroh W, Becker-Pelster EM, Kretschmer A, Geiss V, Li V, Straub A, Mittendorf J, Jautelat R, Schirok H, Schlemmer KH, Lustig K, Gerisch M, Knorr A, Tinel H, Mondritzki T, Trübel H, Sandner P, Stasch JP..  (2017)  Discovery of the Soluble Guanylate Cyclase Stimulator Vericiguat (BAY 1021189) for the Treatment of Chronic Heart Failure.,  60  (12): [PMID:28557445] [10.1021/acs.jmedchem.7b00449]

Source

Source(1):

• Scientific Literature