1-[4-(2-aminoethylamino)phenyl]-8-chloro-4-cyclohexyl-3H-1,4-benzodiazepine-2,5-dione

ID: ALA4450707

Chembl Id: CHEMBL4450707

PubChem CID: 155521869

Max Phase: Preclinical

Molecular Formula: C23H27ClN4O2

Molecular Weight: 426.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCNc1ccc(N2C(=O)CN(C3CCCCC3)C(=O)c3ccc(Cl)cc32)cc1

Standard InChI:  InChI=1S/C23H27ClN4O2/c24-16-6-11-20-21(14-16)28(19-9-7-17(8-10-19)26-13-12-25)22(29)15-27(23(20)30)18-4-2-1-3-5-18/h6-11,14,18,26H,1-5,12-13,15,25H2

Standard InChI Key:  MQBMWNMCQIYUGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450707

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Molecule Features

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: 426.95

Molecular Weight (Monoisotopic): 426.1823

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 78.67

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 2.81

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.75

Np Likeness Score: -0.99

References

1. Arai Y, Kiyotsuka Y, Shimada K, Oyama K, Izumi M..  (2019)  Discovery of novel PTHR1 antagonists: Design, synthesis, and structure activity relationships.,  29  (18): [PMID:31383587] [10.1016/j.bmcl.2019.07.052]

Source

Source(1):

• Scientific Literature