ID: ALA5201467

Max Phase: Preclinical

Molecular Formula: C18H18FN5O2

Molecular Weight: 355.37

Representations

Canonical SMILES:  CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C)c2F)n1

Standard InChI:  InChI=1S/C18H18FN5O2/c1-4-12-9-15(25)22-18(20-12)24-14(8-11(3)23-24)21-17(26)13-7-5-6-10(2)16(13)19/h5-9H,4H2,1-3H3,(H,21,26)(H,20,22,25)

Standard InChI Key:  IYEOWQDPJKUTTR-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: 2.53

#Rotatable Bonds: 4

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: 1.86

CX LogP: 2.54

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -2.37

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