(18R,21S)-N-[(4-carbamimidoylphenyl)methyl]-3,10,19-trioxo-18-(phenylmethane)sulfonamido-2,5,8,11,20-pentaazatetracyclo[21.2.2.2^{5,8}.1^{12,16}]triaconta-1(25),12(28),13,15,23,26-hexaene-21-carboxamide; trifluoroacetic acid

ID: ALA2315242

PubChem CID: 71718577

Max Phase: Preclinical

Molecular Formula: C43H48F3N9O8S

Molecular Weight: 793.95

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)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C41H47N9O6S.C2HF3O2/c42-39(43)32-13-9-29(10-14-32)24-44-40(53)35-22-28-11-15-33(16-12-28)45-37(51)25-49-17-19-50(20-18-49)26-38(52)46-34-8-4-7-31(21-34)23-36(41(54)47-35)48-57(55,56)27-30-5-2-1-3-6-30;3-2(4,5)1(6)7/h1-16,21,35-36,48H,17-20,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54);(H,6,7)/t35-,36+;/m0./s1

Standard InChI Key: OSLGPDHWDMEVAV-LTJSBYPUSA-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: 793.95	Molecular Weight (Monoisotopic): 793.3370	AlogP: 1.55	#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: 9.09	CX Basic pKa: 11.35	CX LogP: 1.04	CX LogD: -0.47
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.10	Np Likeness Score: -0.02

(18R,21S)-N-[(4-carbamimidoylphenyl)methyl]-3,10,19-trioxo-18-(phenylmethane)sulfonamido-2,5,8,11,20-pentaazatetracyclo[21.2.2.2^{5,8}.1^{12,16}]triaconta-1(25),12(28),13,15,23,26-hexaene-21-carboxamide; trifluoroacetic acid

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source