(1R,5S,6r)-N-((S)-1-(imidazo[1,2-a]pyrazin-8-yl)pyrrolidin-3-yl)-3-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

ID: ALA4867524

PubChem CID: 164621827

Max Phase: Preclinical

Molecular Formula: C21H27N7O2

Molecular Weight: 409.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]21

Standard InChI:  InChI=1S/C21H27N7O2/c29-20(17-15-12-28(13-16(15)17)21(30)26-6-1-2-7-26)24-14-3-8-27(11-14)19-18-22-4-9-25(18)10-5-23-19/h4-5,9-10,14-17H,1-3,6-8,11-13H2,(H,24,29)/t14-,15-,16+,17+/m0/s1

Standard InChI Key:  PDIXPDNUJSEQFO-MWDXBVQZSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4867524

   ---

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: 409.49

Molecular Weight (Monoisotopic): 409.2226

AlogP: 0.82

#Rotatable Bonds: 3

Polar Surface Area: 86.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.65

CX LogP: -1.18

CX LogD: -1.18

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.81

Np Likeness Score: -1.21

References

1. Aspnes GE, Menhaji-Klotz E, Boehm M, Londregan AT, Lee ECY, Limberakis C, Coffey SB, Brown JA, Jones RM, Hesp KD..  (2021)  Discovery and evaluation of non-basic small molecule modulators of the atypical chemokine receptor CXCR7.,  50  [PMID:34400299] [10.1016/j.bmcl.2021.128320]

Source

Source(1):

• Scientific Literature