2'-(4-Carbamimidoylphenylcarbamoyl)-4'-(4-(hydroxymethyl)thiophen-3-yl)-4-(isobutylcarbamoyl)biphenyl-2-carboxylic acid

ID: ALA502293

PubChem CID: 44592831

Max Phase: Preclinical

Molecular Formula: C31H30N4O5S

Molecular Weight: 570.67

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1

Standard InChI: InChI=1S/C31H30N4O5S/c1-17(2)13-34-29(37)20-6-10-24(26(12-20)31(39)40)23-9-5-19(27-16-41-15-21(27)14-36)11-25(23)30(38)35-22-7-3-18(4-8-22)28(32)33/h3-12,15-17,36H,13-14H2,1-2H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)

Standard InChI Key: RSIRPNPAPRYLFZ-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(Human)

F7 Tchem Coagulation factor VII/tissue factor (740 Activities)

Discover Target: F7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F10 Tclin Coagulation factor X (9693 Activities)

Discover Target: F10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 570.67	Molecular Weight (Monoisotopic): 570.1937	AlogP: 5.19	#Rotatable Bonds: 10
Polar Surface Area: 165.60	Molecular Species: ZWITTERION	HBA: 6	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 9	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.44	CX Basic pKa: 11.50	CX LogP: 2.62	CX LogD: 2.62
Aromatic Rings: 4	Heavy Atoms: 41	QED Weighted: 0.11	Np Likeness Score: -0.48

References

1. Kotian PL, Krishnan R, Rowland S, El-Kattan Y, Saini SK, Upshaw R, Bantia S, Arnold S, Babu YS, Chand P.. (2009) Design, parallel synthesis, and crystal structures of biphenyl antithrombotics as selective inhibitors of tissue factor FVIIa complex. Part 1: Exploration of S2 pocket pharmacophores., 17 (11): [PMID:19409795] [10.1016/j.bmc.2009.04.013]

2'-(4-Carbamimidoylphenylcarbamoyl)-4'-(4-(hydroxymethyl)thiophen-3-yl)-4-(isobutylcarbamoyl)biphenyl-2-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source