ID: ALA5288731

Max Phase: Preclinical

Molecular Formula: C18H20N2O2

Molecular Weight: 296.37

Representations

Canonical SMILES:  O=C(Nc1ccccc1)C1CCN(c2ccc(O)cc2)CC1

Standard InChI:  InChI=1S/C18H20N2O2/c21-17-8-6-16(7-9-17)20-12-10-14(11-13-20)18(22)19-15-4-2-1-3-5-15/h1-9,14,21H,10-13H2,(H,19,22)

Standard InChI Key:  ZJNGWTRUXCSBQO-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: 296.37

Molecular Weight (Monoisotopic): 296.1525

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.31

CX Basic pKa: 6.44

CX LogP: 3.29

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.39

References

1. Sheth G, Shah SR, Sengupta P, Jarag T, Chimanwala S, Sairam KVVM, Jain V, Talwar R, Dhanave A, Raviya M, Menon S, Trivedi S, Chitturi TR..  (2023)  In the Quest for Potent and Selective Malic Enzyme 3 Inhibitors for the Treatment of Pancreatic Ductal Adenocarcinoma.,  14  (1.0): [PMID:36655126] [10.1021/acsmedchemlett.2c00369]

Source

Source(1):

• Scientific Literature