ID: ALA390942

Max Phase: Preclinical

Molecular Formula: C19H28N6O4

Molecular Weight: 404.47

Molecule Type: Protein

Representations

Canonical SMILES:  CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1

Standard InChI:  InChI=1S/C19H28N6O4/c1-2-24-10-12(21-11-24)9-14(19(29)25-8-4-6-15(25)17(20)27)23-18(28)13-5-3-7-16(26)22-13/h10-11,13-15H,2-9H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t13-,14-,15-/m0/s1

Standard InChI Key:  UMBWWQUDQBOTPC-KKUMJFAQSA-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: -0.92

#Rotatable Bonds: 7

Polar Surface Area: 139.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.19

CX Basic pKa: 6.11

CX LogP: -1.90

CX LogD: -1.92

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.49

References

1. Kaur N, Monga V, Lu X, Gershengorn MC, Jain R..  (2007)  Modifications of the pyroglutamic acid and histidine residues in thyrotropin-releasing hormone (TRH) yield analogs with selectivity for TRH receptor type 2 over type 1.,  15  (1): [PMID:17035026] [10.1016/j.bmc.2006.09.045]

Source

Source(1):

• Scientific Literature