ID: ALA490397

Max Phase: Preclinical

Molecular Formula: C25H28N6S

Molecular Weight: 444.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)SCCc1c-2n(CCc2nnn(CCN3CCCC3)n2)c2ccccc12

Standard InChI:  InChI=1S/C25H28N6S/c1-3-9-22-19(7-1)20-12-18-32-23-10-4-2-8-21(23)25(20)30(22)15-11-24-26-28-31(27-24)17-16-29-13-5-6-14-29/h1-4,7-10H,5-6,11-18H2

Standard InChI Key:  DMNCVUTWSFTXBH-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: 444.61

Molecular Weight (Monoisotopic): 444.2096

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 51.77

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.53

CX LogP: 5.06

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.42

References

1. Singh US, Shankar R, Yadav GP, Kharkwal G, Dwivedi A, Keshri G, Singh MM, Moulik PR, Hajela K..  (2008)  Synthesis and structure guided evaluation of estrogen agonist and antagonist activities of some new tetrazolyl indole derivatives.,  43  (10): [PMID:18155810] [10.1016/j.ejmech.2007.10.035]

Source

Source(1):

• Scientific Literature