ID: ALA5080394

Max Phase: Preclinical

Molecular Formula: C24H28N2O5

Molecular Weight: 424.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)CC2)C3=O)ccc2c1COC2=O

Standard InChI:  InChI=1S/C24H28N2O5/c1-15-18(4-5-19-20(15)14-31-22(19)29)21(28)13-25-9-6-24(7-10-25)8-11-26(23(24)30)16-2-3-17(27)12-16/h4-5,12,21,28H,2-3,6-11,13-14H2,1H3/t21-/m0/s1

Standard InChI Key:  OKLZGZLAIKNUEF-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: 424.50

Molecular Weight (Monoisotopic): 424.1998

AlogP: 2.26

#Rotatable Bonds: 4

Polar Surface Area: 87.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa: 7.92

CX LogP: 1.35

CX LogD: 0.72

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.75

Np Likeness Score: 0.31

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