4-((S)-1-((S)-1-(5-(2,4-difluorophenoxy)pyrazin-2-ylamino)-1-oxopropan-2-yl)-4,4-difluoropiperidin-3-yl)pyridine 1-oxide

ID: ALA5184300

PubChem CID: 164734529

Product Number: M612016, Order Now?

Max Phase: Preclinical

Molecular Formula: C23H21F4N5O3

Molecular Weight: 491.45

Names and Identifiers

Canonical SMILES:  C[C@@H](C(=O)Nc1cnc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1

Standard InChI:  InChI=1S/C23H21F4N5O3/c1-14(31-9-6-23(26,27)17(13-31)15-4-7-32(34)8-5-15)22(33)30-20-11-29-21(12-28-20)35-19-3-2-16(24)10-18(19)25/h2-5,7-8,10-12,14,17H,6,9,13H2,1H3,(H,28,30,33)/t14-,17+/m0/s1

Standard InChI Key:  UOCITXUZOXOHLH-WMLDXEAASA-N

Molfile:  

 
     RDKit          2D

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  2  1  1  0
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  8 34  1  0
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M  CHG  2  31   1  35  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5184300

   MRGPRX2 antagonist 17

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 491.45

Molecular Weight (Monoisotopic): 491.1581

AlogP: 3.63

#Rotatable Bonds: 6

Polar Surface Area: 94.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.17

CX Basic pKa: 5.54

CX LogP: 2.31

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.44

References

1. Sabnis RW..  (2022)  Novel MRGX2 Antagonists for Treating Diseases.,  13  (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262]

Source

Source(1):

• Scientific Literature