(6S,17S,20R,29S)-N-[(4-carbamimidoylphenyl)methyl]-6,29-dimethyl-3,10,19-trioxo-20-(phenylmethane)sulfonamido-2,5,8,11,18-pentaazatetracyclo[20.2.2.2^{5,8}.2^{12,15}]triaconta-1(24),12,14,22,25,27-hexaene-17-carboxamide; trifluoroacetic acid

ID: ALA2315235

PubChem CID: 71717373

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: C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N[C@H](C(=O)NCc3ccc(C(=N)N)cc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C43H51N9O6S.C2HF3O2/c1-28-24-52-26-40(54)48-36-18-12-31(13-19-36)21-38(50-59(57,58)27-33-6-4-3-5-7-33)43(56)49-37(42(55)46-22-32-8-14-34(15-9-32)41(44)45)20-30-10-16-35(17-11-30)47-39(53)25-51(28)23-29(52)2;3-2(4,5)1(6)7/h3-19,28-29,37-38,50H,20-27H2,1-2H3,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56);(H,6,7)/t28-,29-,37-,38+;/m0./s1

Standard InChI Key: ILXNFZFJPGWGAV-YBMCEFHMSA-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: 2.33	#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: 1.88	CX LogD: 0.34
Aromatic Rings: 4	Heavy Atoms: 59	QED Weighted: 0.10	Np Likeness Score: -0.23

(6S,17S,20R,29S)-N-[(4-carbamimidoylphenyl)methyl]-6,29-dimethyl-3,10,19-trioxo-20-(phenylmethane)sulfonamido-2,5,8,11,18-pentaazatetracyclo[20.2.2.2^{5,8}.2^{12,15}]triaconta-1(24),12,14,22,25,27-hexaene-17-carboxamide; trifluoroacetic acid

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source