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

ID: ALA4790430

PubChem CID: 156688578

Max Phase: Preclinical

Molecular Formula: C27H26F4N6O3

Molecular Weight: 558.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCN(C2CC(F)(F)C2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1

Standard InChI:  InChI=1S/C27H26F4N6O3/c28-15-2-3-17(19(29)10-15)22-11-21(36-40-22)24(39)34-20-4-9-37(16-12-27(30,31)13-16)14-18(20)23(38)35-26(5-6-26)25-32-7-1-8-33-25/h1-3,7-8,10-11,16,18,20H,4-6,9,12-14H2,(H,34,39)(H,35,38)/t18-,20-/m0/s1

Standard InChI Key:  JMQQKOOATRBQER-ICSRJNTNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4790430

   ---

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: 558.54

Molecular Weight (Monoisotopic): 558.2003

AlogP: 3.43

#Rotatable Bonds: 7

Polar Surface Area: 113.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.66

CX Basic pKa: 7.79

CX LogP: 2.41

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.43

Np Likeness Score: -1.36

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