2-((R)-1-cyclohexyl-2-oxo-2-((S)-2-(4-(N-((S)-6,9,25-trioxo-29-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-8-(4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzamido)-14,17,20-trioxa-5,10,24-triazanonacosyl)carbamimidoyl)benzylcarbamoyl)azetidin-1-yl)ethylamino)acetic acid

ID: ALA2216799

Chembl Id: CHEMBL2216799

PubChem CID: 71456115

Max Phase: Preclinical

Molecular Formula: C59H84F3N13O12S

Molecular Weight: 1256.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(NCCCCNC(=O)C[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C59H84F3N13O12S/c60-59(61,62)58(73-74-58)42-20-18-41(19-21-42)53(80)70-43(54(81)67-26-9-29-86-31-33-87-32-30-85-28-8-25-64-47(76)13-5-4-12-46-51-44(37-88-46)71-57(84)72-51)34-48(77)65-23-6-7-24-66-52(63)40-16-14-38(15-17-40)35-69-55(82)45-22-27-75(45)56(83)50(68-36-49(78)79)39-10-2-1-3-11-39/h14-21,39,43-46,50-51,68H,1-13,22-37H2,(H2,63,66)(H,64,76)(H,65,77)(H,67,81)(H,69,82)(H,70,80)(H,78,79)(H2,71,72,84)/t43-,44-,45-,46-,50+,51-/m0/s1

Standard InChI Key:  RFSDVBMSNGBGMS-SNQFZYALSA-N

Alternative Forms

1. Parent:

   

   ALA2216799

   2-[[(1R)-2-[(2S)-2-[[4-[N'-[4-[[(3S)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]butanoyl]amino]butyl]

Molecule Features

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: 1256.46

Molecular Weight (Monoisotopic): 1255.6035

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Michaelis S, Marais A, Schrey AK, Graebner OY, Schaudt C, Sefkow M, Kroll F, Dreger M, Glinski M, Koester H, Metternich R, Fischer JJ..  (2012)  Dabigatran and dabigatran ethyl ester: potent inhibitors of ribosyldihydronicotinamide dehydrogenase (NQO2).,  55  (8): [PMID:22494098] [10.1021/jm3001339]

Source

Source(1):

• Scientific Literature