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

ID: ALA4862034

PubChem CID: 164623600

Max Phase: Preclinical

Molecular Formula: C21H26N6O3

Molecular Weight: 410.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)[C@@H]3CCCO3)C[C@@H]21

Standard InChI:  InChI=1S/C21H26N6O3/c28-20(17-14-11-27(12-15(14)17)21(29)16-2-1-9-30-16)24-13-3-6-26(10-13)19-18-22-4-7-25(18)8-5-23-19/h4-5,7-8,13-17H,1-3,6,9-12H2,(H,24,28)/t13-,14-,15+,16-,17+/m0/s1

Standard InChI Key:  CLMOVEHHTGXAGG-ZOFXXKQRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4862034

   ---

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: 410.48

Molecular Weight (Monoisotopic): 410.2066

AlogP: 0.31

#Rotatable Bonds: 4

Polar Surface Area: 92.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.65

CX LogP: -1.25

CX LogD: -1.25

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.78

Np Likeness Score: -1.19

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