(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}.2^{13,16}]hentriaconta-1(25),13,15,23,26,28-hexaene-21-carboxamide; trifluoroacetic acid

ID: ALA2315236

PubChem CID: 71561557

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)CN3CCN(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/C42H49N9O6S.C2HF3O2/c43-40(44)34-14-10-32(11-15-34)25-46-41(54)36-22-30-12-16-35(17-13-30)47-39(53)27-51-20-18-50(19-21-51)26-38(52)45-24-31-8-6-29(7-9-31)23-37(42(55)48-36)49-58(56,57)28-33-4-2-1-3-5-33;3-2(4,5)1(6)7/h1-17,36-37,49H,18-28H2,(H3,43,44)(H,45,52)(H,46,54)(H,47,53)(H,48,55);(H,6,7)/t36-,37+;/m0./s1

Standard InChI Key: AGWPISFQDMJINO-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: 1.23	#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: 0.75	CX LogD: -0.78
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.10	Np Likeness Score: -0.19

(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}.2^{13,16}]hentriaconta-1(25),13,15,23,26,28-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