3-(3-chloro-4-fluorophenyl)-1-((1S,5S)-5-(4-(methylsulfonyl)phenyl)bicyclo[3.1.0]hexan-2-yl)-1-(2-(pyridin-2-yl)ethyl)urea

ID: ALA4518860

Chembl Id: CHEMBL4518860

PubChem CID: 155541584

Max Phase: Preclinical

Molecular Formula: C27H27ClFN3O3S

Molecular Weight: 528.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc([C@]23CCC(N(CCc4ccccn4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)cc1

Standard InChI:  InChI=1S/C27H27ClFN3O3S/c1-36(34,35)21-8-5-18(6-9-21)27-13-11-25(22(27)17-27)32(15-12-19-4-2-3-14-30-19)26(33)31-20-7-10-24(29)23(28)16-20/h2-10,14,16,22,25H,11-13,15,17H2,1H3,(H,31,33)/t22-,25?,27-/m1/s1

Standard InChI Key:  ORLUXGKGJLFCBT-QLOWOONCSA-N

Alternative Forms

1. Parent:

   

   ALA4518860

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 528.05

Molecular Weight (Monoisotopic): 527.1446

AlogP: 5.47

#Rotatable Bonds: 7

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.38

CX Basic pKa: 4.54

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.31

References

1. Helal MA, Chittiboyina AG, Avery MA..  (2019)  Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening.,  29  (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741]

Source

Source(1):

• Scientific Literature