1-(4-aminobenzyl)-3-(2-(2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)urea

ID: ALA4092230

Chembl Id: CHEMBL4092230

PubChem CID: 134817255

Max Phase: Preclinical

Molecular Formula: C27H30N4O2S

Molecular Weight: 474.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccccc1C1CCCN1C(=O)C(NC(=O)NCc1ccc(N)cc1)c1ccccc1

Standard InChI:  InChI=1S/C27H30N4O2S/c1-34-24-12-6-5-10-22(24)23-11-7-17-31(23)26(32)25(20-8-3-2-4-9-20)30-27(33)29-18-19-13-15-21(28)16-14-19/h2-6,8-10,12-16,23,25H,7,11,17-18,28H2,1H3,(H2,29,30,33)

Standard InChI Key:  VTRDNEOWTJUMQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4092230

   ---

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

Calculated Properties

Molecular Weight: 474.63

Molecular Weight (Monoisotopic): 474.2089

AlogP: 4.89

#Rotatable Bonds: 7

Polar Surface Area: 87.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.72

CX Basic pKa: 4.26

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.04

References

1. Johnson CN, Erlanson DA, Jahnke W, Mortenson PN, Rees DC..  (2018)  Fragment-to-Lead Medicinal Chemistry Publications in 2016.,  61  (5): [PMID:29087197] [10.1021/acs.jmedchem.7b01298]

2. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I.  (2020)  Fragment Linking Strategies for Structure-Based Drug Design.,  63  (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242]

Source

Source(1):

• Scientific Literature