(S)-1-((1H-imidazol-2-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile

ID: ALA3218388

PubChem CID: 90665658

Max Phase: Preclinical

Molecular Formula: C25H23N5O2S2

Molecular Weight: 489.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1

Standard InChI:  InChI=1S/C25H23N5O2S2/c26-15-20-8-9-23-21(13-20)16-30(34(31,32)25-7-4-12-33-25)22(14-19-5-2-1-3-6-19)17-29(23)18-24-27-10-11-28-24/h1-13,22H,14,16-18H2,(H,27,28)/t22-/m0/s1

Standard InChI Key:  OLUZMRATNLVQMT-QFIPXVFZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3218388

   (3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

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: 489.63

Molecular Weight (Monoisotopic): 489.1293

AlogP: 4.17

#Rotatable Bonds: 6

Polar Surface Area: 93.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.61

CX Basic pKa: 6.21

CX LogP: 4.24

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.80

References

1. Ochocki JD, Distefano MD..  (2013)  Prenyltransferase Inhibitors: Treating Human Ailments from Cancer to Parasitic Infections.,  4  (3): [PMID:25530833] [10.1039/c2md20299a]

Source

Source(1):

• Scientific Literature