ID: ALA1801356

Max Phase: Preclinical

Molecular Formula: C21H20N2

Molecular Weight: 300.41

Molecule Type: Small molecule

Representations

Synonyms (1): Calindol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@@H](NCc1cc2ccccc2[nH]1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C21H20N2/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)22-14-18-13-17-8-3-5-12-21(17)23-18/h2-13,15,22-23H,14H2,1H3/t15-/m1/s1

Standard InChI Key:  JLPWXRZETODYFC-OAHLLOKOSA-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: 300.41

Molecular Weight (Monoisotopic): 300.1626

AlogP: 5.17

#Rotatable Bonds: 4

Polar Surface Area: 27.82

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.87

CX LogP: 4.68

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -0.79

References

1. Kiefer L, Gorojankina T, Dauban P, Faure H, Ruat M, Dodd RH..  (2010)  Design and synthesis of cyclic sulfonamides and sulfamates as new calcium sensing receptor agonists.,  20  (24): [PMID:21041081] [10.1016/j.bmcl.2010.10.006]

2. Kiefer L, Beaumard F, Gorojankina T, Faure H, Ruat M, Dodd RH..  (2016)  Design and synthesis of calindol derivatives as potent and selective calcium sensing receptor agonists.,  24  (4): [PMID:26752095] [10.1016/j.bmc.2015.12.019]

Source

Source(1):

• Scientific Literature