(S)-2-(4-((1-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-1H-benzo[d]imidazole-6-carboxamido)methyl)-1H-1,2,3-triazol-1-yl)-N1-(3-phenoxyphenyl)pentanediamide

ID: ALA5187220

PubChem CID: 168282300

Max Phase: Preclinical

Molecular Formula: C36H32N8O7

Molecular Weight: 688.70

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: NC(=O)CC[C@@H](C(=O)Nc1cccc(Oc2ccccc2)c1)n1cc(CNC(=O)c2ccc3ncn(CC(=O)c4ccc(O)c(O)c4)c3c2)nn1

Standard InChI: InChI=1S/C36H32N8O7/c37-34(48)14-12-29(36(50)40-24-5-4-8-27(17-24)51-26-6-2-1-3-7-26)44-19-25(41-42-44)18-38-35(49)23-9-11-28-30(15-23)43(21-39-28)20-33(47)22-10-13-31(45)32(46)16-22/h1-11,13,15-17,19,21,29,45-46H,12,14,18,20H2,(H2,37,48)(H,38,49)(H,40,50)/t29-/m0/s1

Standard InChI Key: QUPGQQQDAHDFGU-LJAQVGFWSA-N

Molfile:

 
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M  END

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

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: 688.70	Molecular Weight (Monoisotopic): 688.2394	AlogP: 4.09	#Rotatable Bonds: 14
Polar Surface Area: 216.58	Molecular Species: NEUTRAL	HBA: 12	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.84	CX Basic pKa: 5.23	CX LogP: 2.86	CX LogD: 2.72
Aromatic Rings: 6	Heavy Atoms: 51	QED Weighted: 0.08	Np Likeness Score: -1.22

References

1. Bassi G, Favalli N, Pellegrino C, Onda Y, Scheuermann J, Cazzamalli S, Manz MG, Neri D.. (2021) Specific Inhibitor of Placental Alkaline Phosphatase Isolated from a DNA-Encoded Chemical Library Targets Tumor of the Female Reproductive Tract., 64 (21.0): [PMID:34709820] [10.1021/acs.jmedchem.1c01103]

(S)-2-(4-((1-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-1H-benzo[d]imidazole-6-carboxamido)methyl)-1H-1,2,3-triazol-1-yl)-N1-(3-phenoxyphenyl)pentanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source