Methyl N-[(10R,14S)-14-[1-(3-Chloro-2-fluorophenyl)-1H-pyrazole-4-amido]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0(2,7)]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate Trifluoroacetic Acid

ID: ALA4476061

PubChem CID: 71509195

Max Phase: Preclinical

Molecular Formula: C32H29ClF4N6O6

Molecular Weight: 591.04

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C30H28ClFN6O4.C2HF3O2/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39;3-2(4,5)1(6)7/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39);(H,6,7)/t17-,23+;/m1./s1

Standard InChI Key: WSCPOXFKXHZHRK-KAPRSBACSA-N

Molfile:

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M  END

Associated Targets(Human)

F11 Tchem Coagulation factor XI (1733 Activities)

Discover Target: F11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (7708 Activities)

Explore this target

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: 591.04	Molecular Weight (Monoisotopic): 590.1845	AlogP: 6.13	#Rotatable Bonds: 4
Polar Surface Area: 127.24	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.39	CX Basic pKa: 3.76	CX LogP: 5.08	CX LogD: 5.08
Aromatic Rings: 4	Heavy Atoms: 42	QED Weighted: 0.26	Np Likeness Score: -1.25

References

1. Corte JR, Pinto DJP, Fang T, Osuna H, Yang W, Wang Y, Lai A, Clark CG, Sun JH, Rampulla R, Mathur A, Kaspady M, Neithnadka PR, Li YC, Rossi KA, Myers JE, Sheriff S, Lou Z, Harper TW, Huang C, Zheng JJ, Bozarth JM, Wu Y, Wong PC, Crain EJ, Seiffert DA, Luettgen JM, Lam PYS, Wexler RR, Ewing WR.. (2020) Potent, Orally Bioavailable, and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups., 63 (2): [PMID:31833761] [10.1021/acs.jmedchem.9b01768]

Methyl N-[(10R,14S)-14-[1-(3-Chloro-2-fluorophenyl)-1H-pyrazole-4-amido]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0(2,7)]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate Trifluoroacetic Acid

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source