ID: ALA41685

Max Phase: Preclinical

Molecular Formula: C38H43N3O6

Molecular Weight: 637.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccc(C)cc2)CC1

Standard InChI:  InChI=1S/C38H43N3O6/c1-28-13-15-29(16-14-28)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)45-2)47-31-19-17-30(18-20-31)38(44)39-32-8-3-5-10-35(32)46-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)

Standard InChI Key:  XRAJFRFREYWUFE-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: 637.78

Molecular Weight (Monoisotopic): 637.3152

AlogP: 6.83

#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: 7.92

CX LogP: 3.98

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -1.01

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