SID144097095

ID: ALA3182580

Cas Number: 1446021-84-6

PubChem CID: 56947267

Max Phase: Preclinical

Molecular Formula: C34H32N4O4

Molecular Weight: 560.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)N[C@H]1[C@@H](OC(=O)c2cnccn2)CCC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12

Standard InChI:  InChI=1S/C34H32N4O4/c39-30(18-17-24-10-3-1-4-11-24)37-31-29(42-32(40)27-22-35-20-21-36-27)16-9-19-34(31)26-14-7-8-15-28(26)38(33(34)41)23-25-12-5-2-6-13-25/h1-8,10-15,20-22,29,31H,9,16-19,23H2,(H,37,39)/t29-,31-,34-/m0/s1

Standard InChI Key:  XMGCXWDUNATYFQ-ZYPSJOPPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3182580

   pyrazinic acid [(1S,2R,3S)-1''-benzyl-2-(hydrocinnamoylamino)-2''-keto-spiro[cyclohexane-3,3''-indoline]-1-yl] ester

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.65

Molecular Weight (Monoisotopic): 560.2424

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 101.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -0.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays