(10S,13R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,21-trioxo-13-(phenylmethane)sulfonamido-1,4,11,20,23-pentaazatetracyclo[21.3.2.2^{5,8}.2^{15,18}]dotriaconta-5,7,15,17,29,31-hexaene-10-carboxamide; trifluoroacetic acid

ID: ALA2315237

PubChem CID: 71563124

Max Phase: Preclinical

Molecular Formula: C45H52F3N9O8S

Molecular Weight: 822.00

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)CN3CCCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C43H51N9O6S.C2HF3O2/c44-41(45)35-15-11-33(12-16-35)26-47-42(55)37-23-31-13-17-36(18-14-31)48-40(54)28-52-20-4-19-51(21-22-52)27-39(53)46-25-32-9-7-30(8-10-32)24-38(43(56)49-37)50-59(57,58)29-34-5-2-1-3-6-34;3-2(4,5)1(6)7/h1-3,5-18,37-38,50H,4,19-29H2,(H3,44,45)(H,46,53)(H,47,55)(H,48,54)(H,49,56);(H,6,7)/t37-,38+;/m0./s1

Standard InChI Key: PAIBNCBSDJSBKP-FYGBZDAYSA-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: 822.00	Molecular Weight (Monoisotopic): 821.3683	AlogP: 1.62	#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: 11.38	CX LogP: 0.81	CX LogD: -0.81
Aromatic Rings: 4	Heavy Atoms: 59	QED Weighted: 0.10	Np Likeness Score: -0.17

(10S,13R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,21-trioxo-13-(phenylmethane)sulfonamido-1,4,11,20,23-pentaazatetracyclo[21.3.2.2^{5,8}.2^{15,18}]dotriaconta-5,7,15,17,29,31-hexaene-10-carboxamide; trifluoroacetic acid

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source