(6S,18R,21S,30S)-N-[(4-carbamimidoylphenyl)methyl]-6,30-dimethyl-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: ALA2315238

PubChem CID: 71719190

Max Phase: Preclinical

Molecular Formula: C46H54F3N9O8S

Molecular Weight: 836.03

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

Standard InChI: InChI=1S/C44H53N9O6S.C2HF3O2/c1-29-25-53-27-41(55)49-37-18-14-32(15-19-37)20-38(43(56)48-23-34-12-16-36(17-13-34)42(45)46)50-44(57)39(51-60(58,59)28-35-6-4-3-5-7-35)21-31-8-10-33(11-9-31)22-47-40(54)26-52(29)24-30(53)2;3-2(4,5)1(6)7/h3-19,29-30,38-39,51H,20-28H2,1-2H3,(H3,45,46)(H,47,54)(H,48,56)(H,49,55)(H,50,57);(H,6,7)/t29-,30-,38-,39+;/m0./s1

Standard InChI Key: ULKLAIIVICWYFS-YXKZONPNSA-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: 836.03	Molecular Weight (Monoisotopic): 835.3840	AlogP: 2.01	#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: 1.58	CX LogD: 0.03
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.10	Np Likeness Score: -0.19

(6S,18R,21S,30S)-N-[(4-carbamimidoylphenyl)methyl]-6,30-dimethyl-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