ID: ALA566570

Max Phase: Preclinical

Molecular Formula: C26H22BrIN4O2

Molecular Weight: 629.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1ccc([125I])cn1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2

Standard InChI:  InChI=1S/C26H22BrIN4O2/c1-14(31-32-25-8-6-16(28)12-29-25)15-5-7-22-19(9-15)17-3-2-4-18(17)26(30-22)20-10-23-24(11-21(20)27)34-13-33-23/h2-3,5-12,17-18,26,30H,4,13H2,1H3,(H,29,32)/b31-14+/t17-,18+,26-/m1/s1/i28-2

Standard InChI Key:  ZADIWYPHRKHAFC-ZNXJKJKRSA-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: 629.30

Molecular Weight (Monoisotopic): 627.9971

AlogP: 6.84

#Rotatable Bonds: 4

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.19

CX LogP: 6.36

CX LogD: 6.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.14

Np Likeness Score: -0.91

References

1. Ramesh C, Nayak TK, Burai R, Dennis MK, Hathaway HJ, Sklar LA, Prossnitz ER, Arterburn JB..  (2010)  Synthesis and characterization of iodinated tetrahydroquinolines targeting the G protein-coupled estrogen receptor GPR30.,  53  (3): [PMID:20041667] [10.1021/jm9011802]

Source

Source(1):

• Scientific Literature