ID: ALA4585241

Max Phase: Preclinical

Molecular Formula: C24H28N2O4

Molecular Weight: 408.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CC(O)COc2ccc(O)c3ccccc23)CC1

Standard InChI:  InChI=1S/C24H28N2O4/c1-29-24-9-5-4-8-21(24)26-14-12-25(13-15-26)16-18(27)17-30-23-11-10-22(28)19-6-2-3-7-20(19)23/h2-11,18,27-28H,12-17H2,1H3

Standard InChI Key:  YSVLPXXMZYGJCE-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: 408.50

Molecular Weight (Monoisotopic): 408.2049

AlogP: 3.12

#Rotatable Bonds: 7

Polar Surface Area: 65.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa: 7.35

CX LogP: 3.47

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.77

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