ID: ALA4128835

Max Phase: Preclinical

Molecular Formula: C24H28Cl2N2O2

Molecular Weight: 374.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl

Standard InChI:  InChI=1S/C24H26N2O2.2ClH/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28;;/h2-12,17,20,25H,13-16H2,1H3,(H,27,28);2*1H/t17-,20+;;/m1../s1

Standard InChI Key:  GGCDGPMTTKKELW-KJHBKDRRSA-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: 374.48

Molecular Weight (Monoisotopic): 374.1994

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 52.57

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.23

CX Basic pKa: 9.48

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.99

References

1. Miyazaki H, Ikeda Y, Sakurai O, Miyake T, Tsubota R, Okabe J, Kuroda M, Hisada Y, Yanagida T, Yoneda H, Tsukumo Y, Tokunaga S, Kawata T, Ohashi R, Fukuda H, Kojima K, Kannami A, Kifuji T, Sato N, Idei A, Iguchi T, Sakairi T, Moritani Y..  (2018)  Discovery of evocalcet, a next-generation calcium-sensing receptor agonist for the treatment of hyperparathyroidism.,  28  (11): [PMID:29724589] [10.1016/j.bmcl.2018.04.055]

2. Miyazaki H, Ikeda Y, Sakurai O, Miyake T, Tsubota R, Okabe J, Kuroda M, Hisada Y, Yanagida T, Yoneda H, Tsukumo Y, Tokunaga S, Kawata T, Ohashi R, Fukuda H, Kojima K, Kannami A, Kifuji T, Sato N, Idei A, Iguchi T, Sakairi T, Moritani Y..  (2018)  Discovery of evocalcet, a next-generation calcium-sensing receptor agonist for the treatment of hyperparathyroidism.,  28  (11): [PMID:29724589] [10.1016/j.bmcl.2018.04.055]

Source

Source(1):

• Scientific Literature