(11S,14R)-N-[(4-carbamimidoylphenyl)methyl]-4,13,21-trioxo-14-(phenylmethane)sulfonamido-1,5,12,20,24-pentaazatetracyclo[22.3.2.2^{6,9}.2^{16,19}]tritriaconta-6,8,16,18,30,32-hexaene-11-carboxamide; trifluoroacetic acid

ID: ALA2315247

PubChem CID: 71562883

Max Phase: Preclinical

Molecular Formula: C46H54F3N9O8S

Molecular Weight: 836.03

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C44H53N9O6S.C2HF3O2/c45-42(46)35-13-7-33(8-14-35)29-47-43(56)38-27-31-9-15-36(16-10-31)48-40(54)19-23-52-21-4-22-53(26-25-52)24-20-41(55)49-37-17-11-32(12-18-37)28-39(44(57)50-38)51-60(58,59)30-34-5-2-1-3-6-34;3-2(4,5)1(6)7/h1-3,5-18,38-39,51H,4,19-30H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57);(H,6,7)/t38-,39+;/m0./s1

Standard InChI Key: WZYRCJJNQVDXMC-MAVUKPMZSA-N

Molfile:

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M  END

Associated Targets(Human)

PROC Tchem Vitamin K-dependent protein C (491 Activities)

Discover Target: PROC

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

KLKB1 Tclin Plasma kallikrein (2047 Activities)

Discover Target: KLKB1

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

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: 836.03	Molecular Weight (Monoisotopic): 835.3840	AlogP: 2.72	#Rotatable Bonds: 8
Polar Surface Area: 218.92	Molecular Species: BASE	HBA: 9	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.10	CX Basic pKa: 11.35	CX LogP: 1.52	CX LogD: -1.67
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.10	Np Likeness Score: -0.16

(11S,14R)-N-[(4-carbamimidoylphenyl)methyl]-4,13,21-trioxo-14-(phenylmethane)sulfonamido-1,5,12,20,24-pentaazatetracyclo[22.3.2.2^{6,9}.2^{16,19}]tritriaconta-6,8,16,18,30,32-hexaene-11-carboxamide; trifluoroacetic acid

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source