(S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide

ID: ALA5202859

Chembl Id: CHEMBL5202859

PubChem CID: 155289331

Max Phase: Preclinical

Molecular Formula: C24H22ClN5O4

Molecular Weight: 479.92

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1

Standard InChI Key:  KIBQDIDFPAQGOU-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5202859

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.92

Molecular Weight (Monoisotopic): 479.1360

AlogP: 2.11

#Rotatable Bonds: 4

Polar Surface Area: 110.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: ┄

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -0.88

References

1. Collins R, Lee H, Jones DH, Elkins JM, Gillespie JA, Thomas C, Baldwin AG, Jones K, Waters L, Paine M, Atack JR, Ward SE, Grubisha O, Foley DW..  (2022)  Comparative Analysis of Small-Molecule LIMK1/2 Inhibitors: Chemical Synthesis, Biochemistry, and Cellular Activity.,  65  (20.0): [PMID:36205722] [10.1021/acs.jmedchem.2c00751]

Source

Source(1):

• Scientific Literature