ID: ALA5207454

Max Phase: Preclinical

Molecular Formula: C19H21N3O3S

Molecular Weight: 371.46

Representations

Canonical SMILES:  COCCO[C@H]1C[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)C1

Standard InChI:  InChI=1S/C19H21N3O3S/c1-24-4-5-25-14-8-13(9-14)22-19(23)16-6-12(18-10-20-11-26-18)7-17-15(16)2-3-21-17/h2-3,6-7,10-11,13-14,21H,4-5,8-9H2,1H3,(H,22,23)/t13-,14-

Standard InChI Key:  BIBWCAURLDZRGB-HDJSIYSDSA-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: 371.46

Molecular Weight (Monoisotopic): 371.1304

AlogP: 3.22

#Rotatable Bonds: 7

Polar Surface Area: 76.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.78

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.72

References

1. Lagu B, Wu X, Kulkarni S, Paul R, Becherer JD, Olson L, Ravani S, Chatzianastasiou A, Papapetropoulos A, Andrzejewski S..  (2022)  Orally Bioavailable Enzymatic Inhibitor of CD38, MK-0159, Protects against Ischemia/Reperfusion Injury in the Murine Heart.,  65  (13.0): [PMID:35762533] [10.1021/acs.jmedchem.2c00688]

Source

Source(1):

• Scientific Literature