ID: ALA2386714

Max Phase: Phase

Molecular Formula: C21H21ClN4OS

Molecular Weight: 412.95

Molecule Type: Small molecule

Representations

Synonyms (2): 11c-mk-3168 | Mk-3168 c-11
Synonyms from Alternative Forms(2):

Canonical SMILES:  CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn([11CH3])c2Sc2ccc(Cl)cn2)cc1

Standard InChI:  InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1/i3-1

Standard InChI Key:  WRBFPGYDKJBYBI-LGNYVVAJSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.95

Molecular Weight (Monoisotopic): 412.1125

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.48

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.23

References

1. Liu P, Hamill TG, Chioda M, Chobanian H, Fung S, Guo Y, Chang L, Bakshi R, Hong Q, Dellureficio J, Lin LS, Abbadie C, Alexander J, Jin H, Mandala S, Shiao LL, Li W, Sanabria S, Williams D, Zeng Z, Hajdu R, Jochnowitz N, Rosenbach M, Karanam B, Madeira M, Salituro G, Powell J, Xu L, Terebetski JL, Leone JF, Miller P, Cook J, Holahan M, Joshi A, O'Malley S, Purcell M, Posavec D, Chen TB, Riffel K, Williams M, Hargreaves R, Sullivan KA, Nargund RP, DeVita RJ..  (2013)  Discovery of MK-3168: A PET Tracer for Imaging Brain Fatty Acid Amide Hydrolase.,  4  (6): [PMID:24900701] [10.1021/ml4000996]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates