ID: ALA5078395

Max Phase: Preclinical

Molecular Formula: C25H30N2O6

Molecular Weight: 454.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O

Standard InChI:  InChI=1S/C25H30N2O6/c1-3-16-20(14-33-22(16)29)27-11-8-25(24(27)31)6-9-26(10-7-25)12-21(28)17-4-5-18-19(15(17)2)13-32-23(18)30/h4-5,21,28H,3,6-14H2,1-2H3/t21-/m0/s1

Standard InChI Key:  GDSHQDZORAPFOU-NRFANRHFSA-N

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

Properties

Molecular Weight: 454.52

Molecular Weight (Monoisotopic): 454.2104

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 96.38

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.34

CX Basic pKa: 8.62

CX LogP: 1.84

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.68

Np Likeness Score: 0.18

References

1. Jiang J, Ding FX, Zhou X, Bateman TJ, Dong S, Gu X, Keh deJesus R, Pio B, Tang H, Chobanian HR, Levorse D, Hu M, Thomas-Fowlkes B, Margulis M, Koehler M, Weinglass A, Gibson J, Houle K, Yudkovitz J, Hampton C, Pai LY, Samuel K, Cutarelli T, Sullivan K, Parmee ER, Davies I, Pasternak A..  (2021)  Discovery of MK-8153, a Potent and Selective ROMK Inhibitor and Novel Diuretic/Natriuretic.,  64  (11.0): [PMID:34038119] [10.1021/acs.jmedchem.1c00406]

Source

Source(1):

• Scientific Literature