ID: ALA4470514

Max Phase: Preclinical

Molecular Formula: C23H26N2O5

Molecular Weight: 410.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccc(N2CCN(CC(O)COc3ccc(O)c4ccccc34)CC2)c(O)c1

Standard InChI:  InChI=1S/C23H26N2O5/c26-16-5-6-20(22(29)13-16)25-11-9-24(10-12-25)14-17(27)15-30-23-8-7-21(28)18-3-1-2-4-19(18)23/h1-8,13,17,26-29H,9-12,14-15H2

Standard InChI Key:  LVXYMPRZTXTBDS-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: 410.47

Molecular Weight (Monoisotopic): 410.1842

AlogP: 2.52

#Rotatable Bonds: 6

Polar Surface Area: 96.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.40

CX Basic pKa: 7.30

CX LogP: 3.02

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.48

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