(S)-ethyl 4-(3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylphenylsulfonamido)propanoyl)piperazine-1-carboxylate hydrochloride

ID: ALA4451232

Chembl Id: CHEMBL4451232

Cas Number: 255374-84-6

PubChem CID: 9939426

Max Phase: Preclinical

Molecular Formula: C32H48ClN5O5S

Molecular Weight: 613.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.Cl

Standard InChI:  InChI=1S/C32H47N5O5S.ClH/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7;/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34);1H/t28-;/m0./s1

Standard InChI Key:  FMHIVIJVVYYSRN-JCOPYZAKSA-N

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: 613.83

Molecular Weight (Monoisotopic): 613.3298

AlogP: 4.53

#Rotatable Bonds: 11

Polar Surface Area: 145.89

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa: 11.51

CX LogP: 4.44

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -0.78

References

1. Wang D, Yang Y, Jiang L, Wang Y, Li J, Andreasen PA, Chen Z, Huang M, Xu P..  (2019)  Suppression of Tumor Growth and Metastases by Targeted Intervention in Urokinase Activity with Cyclic Peptides.,  62  (4): [PMID:30707839] [10.1021/acs.jmedchem.8b01908]

Source

Source(1):

• Scientific Literature