(S)-3-(1H-indol-3-yl)-2-(3-(4-isopropylphenyl)ureido)-N-(3-(piperidin-1-yl)propyl)propanamide

ID: ALA5192990

Chembl Id: CHEMBL5192990

PubChem CID: 164728477

Max Phase: Preclinical

Molecular Formula: C29H39N5O2

Molecular Weight: 489.66

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C29H39N5O2/c1-21(2)22-11-13-24(14-12-22)32-29(36)33-27(19-23-20-31-26-10-5-4-9-25(23)26)28(35)30-15-8-18-34-16-6-3-7-17-34/h4-5,9-14,20-21,27,31H,3,6-8,15-19H2,1-2H3,(H,30,35)(H2,32,33,36)/t27-/m0/s1

Standard InChI Key:  FJMDODIFGUSAAF-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA5192990

   ---

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

Calculated Properties

Molecular Weight: 489.66

Molecular Weight (Monoisotopic): 489.3104

AlogP: 5.02

#Rotatable Bonds: 10

Polar Surface Area: 89.26

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.80

CX Basic pKa: 9.21

CX LogP: 4.49

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.11

References

1. Su J, Zhai Q, Wei D..  (2022)  Recent advancement in small molecules as HCV inhibitors.,  60  [PMID:35278819] [10.1016/j.bmc.2022.116699]

Source

Source(1):

• Scientific Literature