ID: ALA557981

Max Phase: Preclinical

Molecular Formula: C31H34ClNO4S

Molecular Weight: 515.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1.Cl

Standard InChI:  InChI=1S/C31H33NO4S.ClH/c1-37(34,35)28-13-7-24(8-14-28)29-15-9-25-22-26(33)10-16-30(25)31(29)21-23-5-11-27(12-6-23)36-20-19-32-17-3-2-4-18-32;/h5-16,22,33H,2-4,17-21H2,1H3;1H

Standard InChI Key:  QIIWQTPLOBXMPA-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: 515.68

Molecular Weight (Monoisotopic): 515.2130

AlogP: 6.07

#Rotatable Bonds: 8

Polar Surface Area: 66.84

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.83

CX Basic pKa: 8.83

CX LogP: 5.64

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.58

References

1. Hummel CW, Geiser AG, Bryant HU, Cohen IR, Dally RD, Fong KC, Frank SA, Hinklin R, Jones SA, Lewis G, McCann DJ, Rudmann DG, Shepherd TA, Tian H, Wallace OB, Wang M, Wang Y, Dodge JA..  (2005)  A selective estrogen receptor modulator designed for the treatment of uterine leiomyoma with unique tissue specificity for uterus and ovaries in rats.,  48  (22): [PMID:16250633] [10.1021/jm050723z]

Source

Source(1):

• Scientific Literature