ID: ALA4571799

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C23H26N2O3/c26-19(17-28-23-11-5-7-18-6-1-2-8-20(18)23)16-24-12-14-25(15-13-24)21-9-3-4-10-22(21)27/h1-11,19,26-27H,12-17H2

Standard InChI Key:  SRBVIBLTYWRHJQ-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: 378.47

Molecular Weight (Monoisotopic): 378.1943

AlogP: 3.11

#Rotatable Bonds: 6

Polar Surface Area: 56.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.20

CX Basic pKa: 7.35

CX LogP: 3.63

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.92

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