ID: ALA4514155

Max Phase: Preclinical

Molecular Formula: C23H26N2O4

Molecular Weight: 394.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccccc1N1CCN(CC(O)COc2ccc(O)c3ccccc23)CC1

Standard InChI:  InChI=1S/C23H26N2O4/c26-17(16-29-23-10-9-21(27)18-5-1-2-6-19(18)23)15-24-11-13-25(14-12-24)20-7-3-4-8-22(20)28/h1-10,17,26-28H,11-16H2

Standard InChI Key:  WUIYLUXCLPWFDS-UHFFFAOYSA-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: 394.47

Molecular Weight (Monoisotopic): 394.1893

AlogP: 2.81

#Rotatable Bonds: 6

Polar Surface Area: 76.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.46

CX Basic pKa: 7.36

CX LogP: 3.32

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.69

References

1. Shimizu T, Yamaguchi K, Yamamoto M, Kurioka R, Kino Y, Matsunaga W, Nakao S, Fukuhara H, Tanaka A, Gotoh A, Mabuchi M..  (2020)  Identification of HUHS190, a human naftopidil metabolite, as a novel anti-bladder cancer drug.,  30  (1): [PMID:31759851] [10.1016/j.bmcl.2019.126744]

Source

Source(1):

• Scientific Literature