ID: ALA5193541

Max Phase: Preclinical

Molecular Formula: C18H18FN5O2

Molecular Weight: 355.37

Representations

Canonical SMILES:  CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)Cc2ccccc2F)n1

Standard InChI:  InChI=1S/C18H18FN5O2/c1-3-13-10-17(26)22-18(20-13)24-15(8-11(2)23-24)21-16(25)9-12-6-4-5-7-14(12)19/h4-8,10H,3,9H2,1-2H3,(H,21,25)(H,20,22,26)

Standard InChI Key:  UIHIXPRVAPKMNT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 355.37

Molecular Weight (Monoisotopic): 355.1445

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 92.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.62

CX Basic pKa: 1.88

CX LogP: 2.00

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -2.61

References

1. Scott JA, Soto-Velasquez M, Hayes MP, LaVigne JE, Miller HR, Kaur J, Ejendal KFK, Watts VJ, Flaherty DP..  (2022)  Optimization of a Pyrimidinone Series for Selective Inhibition of Ca²⁺/Calmodulin-Stimulated Adenylyl Cyclase 1 Activity for the Treatment of Chronic Pain.,  65  (6.0): [PMID:35271288] [10.1021/acs.jmedchem.1c01759]

Source

Source(1):

• Scientific Literature