ID: ALA2392756

Max Phase: Preclinical

Molecular Formula: C15H21N3O2

Molecular Weight: 275.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)no1

Standard InChI:  InChI=1S/C15H21N3O2/c1-9-2-13(18-20-9)16-14(19)17-15-6-10-3-11(7-15)5-12(4-10)8-15/h2,10-12H,3-8H2,1H3,(H2,16,17,18,19)

Standard InChI Key:  YDLJDOSGSKRRNU-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: 275.35

Molecular Weight (Monoisotopic): 275.1634

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 67.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.34

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.79

References

1. North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE..  (2013)  Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties.,  21  (9): [PMID:23498915] [10.1016/j.bmc.2013.02.028]

2. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature