ID: ALA198263

Max Phase: Preclinical

Molecular Formula: C19H26N6O4

Molecular Weight: 402.46

Molecule Type: Protein

Representations

Canonical SMILES:  NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CC2)n1)NC(=O)[C@@H]1CCC(=O)N1

Standard InChI:  InChI=1S/C19H26N6O4/c20-16(27)14-2-1-7-25(14)19(29)13(24-18(28)12-5-6-15(26)23-12)8-11-9-21-17(22-11)10-3-4-10/h9-10,12-14H,1-8H2,(H2,20,27)(H,21,22)(H,23,26)(H,24,28)/t12-,13-,14-/m0/s1

Standard InChI Key:  IZHGNNQVQWPRDQ-IHRRRGAJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 402.46

Molecular Weight (Monoisotopic): 402.2016

AlogP: -0.93

#Rotatable Bonds: 7

Polar Surface Area: 150.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.09

CX Basic pKa: 6.78

CX LogP: -2.03

CX LogD: -2.12

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.54

References

1. Kaur N, Lu X, Gershengorn MC, Jain R..  (2005)  Thyrotropin-releasing hormone (TRH) analogues that exhibit selectivity to TRH receptor subtype 2.,  48  (19): [PMID:16162016] [10.1021/jm0505462]

Source

Source(1):

• Scientific Literature