ID: ALA39209

Max Phase: Preclinical

Molecular Formula: C37H41N3O6

Molecular Weight: 623.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C37H41N3O6/c1-44-35-15-8-6-13-32(35)40-25-23-39(24-26-40)22-21-33(28-10-3-2-4-11-28)46-30-19-17-29(18-20-30)37(43)38-31-12-5-7-14-34(31)45-27-9-16-36(41)42/h2-8,10-15,17-20,33H,9,16,21-27H2,1H3,(H,38,43)(H,41,42)

Standard InChI Key:  VYPJGBAYTHJGLI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 623.75

Molecular Weight (Monoisotopic): 623.2995

AlogP: 6.52

#Rotatable Bonds: 15

Polar Surface Area: 100.57

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.90

CX Basic pKa: 7.90

CX LogP: 3.47

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: -0.95

References

1. Sato H, Kitagawa O, Aida Y, Chikazawa J, Kurimoto T, Takei M, Fukuta Y, Yoshida K..  (1999)  Dual-acting agents with alpha1-adrenoceptor antagonistic and steroid 5alpha-reductase inhibitory activities. Synthesis and evaluation of arylpiperazine derivatives.,  9  (11): [PMID:10386934] [10.1016/s0960-894x(99)00230-9]

2. Yoshida K, Horikoshi Y, Eta M, Chikazawa J, Ogishima M, Fukuda Y, Sato H..  (1998)  Synthesis of benzanilide derivatives as dual acting agents with alpha 1-adrenoceptor antagonistic action and steroid 5-alpha reductase inhibitory activity.,  8  (21): [PMID:9873656] [10.1016/s0960-894x(98)00538-1]

Source

Source(1):

• Scientific Literature