(3S,4S)-4-([5-(2,4-Difluoro-phenyl)-isoxazole-3-carbonyl]-amino)-1-(2-methoxy-ethyl)piperidine-3-carboxylic acid (1-pyrimidin-2-yl-cyclopropyl)-amide

ID: ALA4757151

PubChem CID: 141678168

Max Phase: Preclinical

Molecular Formula: C26H28F2N6O4

Molecular Weight: 526.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1

Standard InChI:  InChI=1S/C26H28F2N6O4/c1-37-12-11-34-10-5-20(18(15-34)23(35)32-26(6-7-26)25-29-8-2-9-30-25)31-24(36)21-14-22(38-33-21)17-4-3-16(27)13-19(17)28/h2-4,8-9,13-14,18,20H,5-7,10-12,15H2,1H3,(H,31,36)(H,32,35)/t18-,20-/m0/s1

Standard InChI Key:  PIQMJKKBIXUIDS-ICSRJNTNSA-N

Molfile:  

 
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757151

   ---

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: 526.54

Molecular Weight (Monoisotopic): 526.2140

AlogP: 2.28

#Rotatable Bonds: 9

Polar Surface Area: 122.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.89

CX Basic pKa: 8.13

CX LogP: 1.37

CX LogD: 0.56

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.69

References

1. Richard-Bildstein S,Aissaoui H,Pothier J,Schäfer G,Gnerre C,Lindenberg E,Lehembre F,Pouzol L,Guerry P.  (2020)  Discovery of the Potent, Selective, Orally Available CXCR7 Antagonist ACT-1004-1239.,  63  (24): [PMID:33314938] [10.1021/acs.jmedchem.0c01588]

Source

Source(1):

• Scientific Literature