ID: ALA5173331

Max Phase: Preclinical

Molecular Formula: C33H39ClN4O3

Molecular Weight: 575.15

Representations

Canonical SMILES:  Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1

Standard InChI:  InChI=1S/C33H39ClN4O3/c1-23-7-3-4-8-27(23)32(39)36-26-11-12-28(24(2)21-26)33(40)38-16-5-9-30(29-22-25(34)10-13-31(29)38)35-14-6-15-37-17-19-41-20-18-37/h3-4,7-8,10-13,21-22,30,35H,5-6,9,14-20H2,1-2H3,(H,36,39)

Standard InChI Key:  VYOACBAGBBAJMW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 575.15

Molecular Weight (Monoisotopic): 574.2711

AlogP: 6.00

#Rotatable Bonds: 8

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.97

CX LogP: 5.54

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.67

References

1. Zhang H, Yan W, Sun Y, Yuan H, Su L, Cao X, Wang P, Xu Z, Hu Y, Wang Z, Wang Y, Fu K, Sun Y, Chen Y, Cheng J, Guo D..  (2022)  Long Residence Time at the Vasopressin V₂ Receptor Translates into Superior Inhibitory Effects in Ex Vivo and In Vivo Models of Autosomal Dominant Polycystic Kidney Disease.,  65  (11.0): [PMID:35363466] [10.1021/acs.jmedchem.2c00011]

Source

Source(1):

• Scientific Literature