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

ID: ALA4862143

PubChem CID: 164620430

Max Phase: Preclinical

Molecular Formula: C22H29N7O2

Molecular Weight: 423.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CCCN1C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1

Standard InChI:  InChI=1S/C22H29N7O2/c1-14-3-2-7-29(14)22(31)28-12-16-17(13-28)18(16)21(30)25-15-4-8-27(11-15)20-19-23-5-9-26(19)10-6-24-20/h5-6,9-10,14-18H,2-4,7-8,11-13H2,1H3,(H,25,30)/t14-,15-,16-,17+,18+/m0/s1

Standard InChI Key:  PTASFCFUSDLTGY-NNPSNHGLSA-N

Molfile:  

 
     RDKit          2D

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   21.3512  -17.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2821  -18.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353  -18.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1829  -17.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5638  -19.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5049  -17.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348  -17.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977  -18.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0984  -18.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4862143

   ---

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: 423.52

Molecular Weight (Monoisotopic): 423.2383

AlogP: 1.21

#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: -0.76

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.80

Np Likeness Score: -1.23

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