ID: ALA381666

Max Phase: Preclinical

Molecular Formula: C19H28N6O4

Molecular Weight: 404.47

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1

Standard InChI:  InChI=1S/C19H28N6O4/c1-10(2)17-21-9-11(22-17)8-13(24-18(28)12-5-6-15(26)23-12)19(29)25-7-3-4-14(25)16(20)27/h9-10,12-14H,3-8H2,1-2H3,(H2,20,27)(H,21,22)(H,23,26)(H,24,28)/t12-,13-,14-/m0/s1

Standard InChI Key:  KWGOQDSWQRIISI-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: 404.47

Molecular Weight (Monoisotopic): 404.2172

AlogP: -0.68

#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: 11.10

CX Basic pKa: 6.84

CX LogP: -1.56

CX LogD: -1.66

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.60

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