(20S,23R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,22-trioxo-23-(phenylmethane)sulfonamido-2,6,9,13,21-pentaazatetracyclo[23.2.2.2^{6,9}.1^{14,18}]dotriaconta-1(27),14(30),15,17,25,28-hexaene-20-carboxamide; trifluoroacetic acid

ID: ALA2315244

PubChem CID: 71718578

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]2Cc3cccc(c3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F

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

Standard InChI Key: PKFMLTOTRJKTIB-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: 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: 11.36	CX LogP: 1.51	CX LogD: -0.80
Aromatic Rings: 4	Heavy Atoms: 59	QED Weighted: 0.10	Np Likeness Score: 0.01

(20S,23R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,22-trioxo-23-(phenylmethane)sulfonamido-2,6,9,13,21-pentaazatetracyclo[23.2.2.2^{6,9}.1^{14,18}]dotriaconta-1(27),14(30),15,17,25,28-hexaene-20-carboxamide; trifluoroacetic acid

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source