2-(4-Adamantan-1-yl-phenoxy)-N-[3-(4-prop-2-ynyloxy-benzoyl)-phenyl]-acetamide

ID: ALA3359143

Chembl Id: CHEMBL3359143

PubChem CID: 118723282

Max Phase: Preclinical

Molecular Formula: C34H33NO4

Molecular Weight: 519.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(C(=O)c2cccc(NC(=O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1

Standard InChI:  InChI=1S/C34H33NO4/c1-2-14-38-30-10-6-26(7-11-30)33(37)27-4-3-5-29(18-27)35-32(36)22-39-31-12-8-28(9-13-31)34-19-23-15-24(20-34)17-25(16-23)21-34/h1,3-13,18,23-25H,14-17,19-22H2,(H,35,36)

Standard InChI Key:  LNRSPIMWWUBMDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3359143

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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: 519.64

Molecular Weight (Monoisotopic): 519.2410

AlogP: 6.41

#Rotatable Bonds: 9

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.04

References

1. Naik R, Won M, Ban HS, Bhattarai D, Xu X, Eo Y, Hong YS, Singh S, Choi Y, Ahn HC, Lee K..  (2014)  Synthesis and structure-activity relationship study of chemical probes as hypoxia induced factor-1α/malate dehydrogenase 2 inhibitors.,  57  (22): [PMID:25356789] [10.1021/jm501241g]

Source

Source(1):

• Scientific Literature