ID: ALA4551828

Max Phase: Preclinical

Molecular Formula: C23H26N2O4

Molecular Weight: 394.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccc(N2CCN(CC(O)COc3cccc4ccccc34)CC2)c(O)c1

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

Standard InChI Key:  REVIVPUSKPEBSK-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: 9.92

CX Basic pKa: 7.29

CX LogP: 3.32

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.68

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