N-(2-{4-[5-(2-Chloro-4-hydroxy-phenyl)-2H-pyrazol-3-yl]-piperidin-1-yl}-2-oxo-ethyl)-2-(R)-cyclohexyl-2-guanidino-acetamide

ID: ALA107739

Chembl Id: CHEMBL107739

PubChem CID: 135409621

Max Phase: Preclinical

Molecular Formula: C25H34ClN7O3

Molecular Weight: 516.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(O)cc3Cl)[nH]n2)CC1)C1CCCCC1

Standard InChI:  InChI=1S/C25H34ClN7O3/c26-19-12-17(34)6-7-18(19)21-13-20(31-32-21)15-8-10-33(11-9-15)22(35)14-29-24(36)23(30-25(27)28)16-4-2-1-3-5-16/h6-7,12-13,15-16,23,34H,1-5,8-11,14H2,(H,29,36)(H,31,32)(H4,27,28,30)/t23-/m1/s1

Standard InChI Key:  XANLXYJFKAWHLL-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA107739

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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: 516.05

Molecular Weight (Monoisotopic): 515.2412

AlogP: 2.69

#Rotatable Bonds: 7

Polar Surface Area: 160.22

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.77

CX Basic pKa: 11.94

CX LogP: 1.58

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.97

References

1. Raimundo BC, Oslob JD, Braisted AC, Hyde J, McDowell RS, Randal M, Waal ND, Wilkinson J, Yu CH, Arkin MR..  (2004)  Integrating fragment assembly and biophysical methods in the chemical advancement of small-molecule antagonists of IL-2: an approach for inhibiting protein-protein interactions.,  47  (12): [PMID:15163192] [10.1021/jm049967u]

Source

Source(1):

• Scientific Literature