3-(4-Prop-2-ynyloxy-phenyl)-adamantane-1-carboxylic acid 4-(3-trifluoromethyl-3H-diazirin-3-yl)-benzyl ester

ID: ALA3359146

Chembl Id: CHEMBL3359146

PubChem CID: 118723285

Max Phase: Preclinical

Molecular Formula: C29H27F3N2O3

Molecular Weight: 508.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(C23CC4CC(CC(C(=O)OCc5ccc(C6(C(F)(F)F)N=N6)cc5)(C4)C2)C3)cc1

Standard InChI:  InChI=1S/C29H27F3N2O3/c1-2-11-36-24-9-7-22(8-10-24)26-13-20-12-21(14-26)16-27(15-20,18-26)25(35)37-17-19-3-5-23(6-4-19)28(33-34-28)29(30,31)32/h1,3-10,20-21H,11-18H2

Standard InChI Key:  VJBCOABIVIOHFJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3359146

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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: 508.54

Molecular Weight (Monoisotopic): 508.1974

AlogP: 6.46

#Rotatable Bonds: 7

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.04

CX LogD: 7.04

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.56

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