(10S,13R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,20-trioxo-13-(phenylmethane)sulfonamido-1,4,11,19,22-pentaazatetracyclo[20.3.2.2^{5,8}.2^{15,18}]hentriaconta-5,7,15,17,28,30-hexaene-10-carboxamide; trifluoroacetic acid

ID: ALA2315246

PubChem CID: 71716767

Max Phase: Preclinical

Molecular Formula: C44H50F3N9O8S

Molecular Weight: 807.98

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)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C42H49N9O6S.C2HF3O2/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32;3-2(4,5)1(6)7/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55);(H,6,7)/t36-,37+;/m0./s1

Standard InChI Key: OHHHKFISAUMLDW-CZZGGHMTSA-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: 807.98	Molecular Weight (Monoisotopic): 807.3527	AlogP: 1.94	#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: 11.34	CX LogP: 1.10	CX LogD: -0.48
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.10	Np Likeness Score: -0.21

(10S,13R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,20-trioxo-13-(phenylmethane)sulfonamido-1,4,11,19,22-pentaazatetracyclo[20.3.2.2^{5,8}.2^{15,18}]hentriaconta-5,7,15,17,28,30-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