1-[4-(2-aminoethylamino)phenyl]-8-chloro-5-cyclohexyl-3-isopropyl-3H-1,4-benzodiazepin-2-one

ID: ALA4516490

Chembl Id: CHEMBL4516490

PubChem CID: 155540108

Max Phase: Preclinical

Molecular Formula: C26H33ClN4O

Molecular Weight: 453.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O

Standard InChI:  InChI=1S/C26H33ClN4O/c1-17(2)24-26(32)31(21-11-9-20(10-12-21)29-15-14-28)23-16-19(27)8-13-22(23)25(30-24)18-6-4-3-5-7-18/h8-13,16-18,24,29H,3-7,14-15,28H2,1-2H3

Standard InChI Key:  PBJCALFYRONUIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516490

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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: 453.03

Molecular Weight (Monoisotopic): 452.2343

AlogP: 5.78

#Rotatable Bonds: 6

Polar Surface Area: 70.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 5.08

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.70

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