N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-thiazole-4-carboxamide

ID: ALA4875835

PubChem CID: 90192038

Max Phase: Preclinical

Molecular Formula: C20H18N6OS

Molecular Weight: 390.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1csc(-c2ccccc2)n1

Standard InChI:  InChI=1S/C20H18N6OS/c27-19(16-13-28-20(24-16)14-4-2-1-3-5-14)23-15-6-9-26(12-15)18-17-21-7-10-25(17)11-8-22-18/h1-5,7-8,10-11,13,15H,6,9,12H2,(H,23,27)/t15-/m0/s1

Standard InChI Key:  LVHIVLYJQXXIIN-HNNXBMFYSA-N

Molfile:  

 
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   11.3685  -15.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577  -14.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905  -14.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3678  -16.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914  -16.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084  -17.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3421  -18.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851  -16.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175  -17.0222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468  -17.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325  -18.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058  -18.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473  -18.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042  -18.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184  -19.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813  -19.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212  -19.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4875835

   N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide

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: 390.47

Molecular Weight (Monoisotopic): 390.1263

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 75.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.65

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -2.04

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