(R)-8-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA4069245

Chembl Id: CHEMBL4069245

PubChem CID: 121313969

Max Phase: Preclinical

Molecular Formula: C24H28N4O5

Molecular Weight: 452.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O

Standard InChI:  InChI=1S/C24H28N4O5/c1-15-16(3-4-17-18(15)14-33-22(17)31)19(29)13-27-10-7-24(8-11-27)9-12-28(23(24)32)20-5-6-21(30)26(2)25-20/h3-6,19,29H,7-14H2,1-2H3/t19-/m0/s1

Standard InChI Key:  AEQJLXICIKRMCT-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4069245

   ---

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: 452.51

Molecular Weight (Monoisotopic): 452.2060

AlogP: 1.31

#Rotatable Bonds: 4

Polar Surface Area: 104.97

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.60

CX Basic pKa: 8.62

CX LogP: 0.97

CX LogD: -0.27

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.70

Np Likeness Score: -0.39

References

1. Dong S, VanGelder K, Shi ZC, Yu Y, Wu Z, Ferguson R, Guo ZZ, Tang H, Frie J, Fu Q, Gu X, Priest BT, Thomas-Fowlkes B, Weinglass A, Margulis M, Liu J, Pai LY, Hampton C, Haimbach RE, Owens K, Tong V, Xu S, Hu M, Zingaro GJ, Morissette P, Ehrhart J, Roy S, Sullivan K, Pasternak A..  (2017)  Improvement of hERG-ROMK index of spirocyclic ROMK inhibitors through scaffold optimization and incorporation of novel pharmacophores.,  27  (11): [PMID:28431879] [10.1016/j.bmcl.2017.03.086]

Source

Source(1):

• Scientific Literature