Rac-1-((1R,2S,4S)-7-oxabicyclo[2.2.1]heptane-2-carbonyl)-N-((S)-1-(imidazo[1,2-a]pyrazin-8-yl)pyrrolidin-3-yl)azepane-4-carboxamide

ID: ALA4847700

PubChem CID: 164613238

Max Phase: Preclinical

Molecular Formula: C24H32N6O3

Molecular Weight: 452.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)C1CCCN(C(=O)[C@H]2C[C@@H]3CC[C@H]2O3)CC1

Standard InChI:  InChI=1S/C24H32N6O3/c31-23(27-17-6-11-30(15-17)22-21-25-7-12-28(21)13-8-26-22)16-2-1-9-29(10-5-16)24(32)19-14-18-3-4-20(19)33-18/h7-8,12-13,16-20H,1-6,9-11,14-15H2,(H,27,31)/t16?,17-,18-,19-,20+/m0/s1

Standard InChI Key:  BPFXGFIUYTXZRN-SHFWLMCQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4847700

   ---

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: 452.56

Molecular Weight (Monoisotopic): 452.2536

AlogP: 1.62

#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: 0.03

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.76

Np Likeness Score: -1.25

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