ID: ALA2216801

Max Phase: Preclinical

Molecular Formula: C62H78F3N15O11S

Molecular Weight: 1298.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(CNc2ccc(C(=N)NCCCCNC(=O)C[C@H](NC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21

Standard InChI:  InChI=1S/C62H78F3N15O11S/c1-79-48-22-17-42(59(87)80(29-23-54(83)84)50-11-4-5-24-67-50)36-45(48)73-51(79)38-72-44-20-15-40(16-21-44)56(66)70-26-7-6-25-69-53(82)37-46(74-57(85)41-13-18-43(19-14-41)61(77-78-61)62(63,64)65)58(86)71-28-9-31-90-33-35-91-34-32-89-30-8-27-68-52(81)12-3-2-10-49-55-47(39-92-49)75-60(88)76-55/h4-5,11,13-22,24,36,46-47,49,55,72H,2-3,6-10,12,23,25-35,37-39H2,1H3,(H2,66,70)(H,68,81)(H,69,82)(H,71,86)(H,74,85)(H,83,84)(H2,75,76,88)/t46-,47-,49-,55-/m0/s1

Standard InChI Key:  FWPJLUJFQUSPKW-QZMVMWQSSA-N

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

Properties

Molecular Weight: 1298.46

Molecular Weight (Monoisotopic): 1297.5678

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