NA

ID: ALA4476141

PubChem CID: 155538439

Max Phase: Preclinical

Molecular Formula: C48H52F9N9O12S

Molecular Weight: 807.98

Molecule Type: Unknown

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)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

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

Standard InChI Key: GUZDUMGZMCJBMI-JYFAEEROSA-N

Molfile:

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M  END

Associated Targets(Human)

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

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

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

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

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: 2.19	#Rotatable Bonds: 7
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: 10.12	CX Basic pKa: 11.34	CX LogP: 1.65	CX LogD: -1.04
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.11	Np Likeness Score: -0.21

NA

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source