ID: ALA197149

Max Phase: Preclinical

Molecular Formula: C19H28N6O4

Molecular Weight: 404.47

Molecule Type: Protein

Representations

Canonical SMILES:  CCCc1nc(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/c1-2-4-15-21-10-11(22-15)9-13(24-18(28)12-6-7-16(26)23-12)19(29)25-8-3-5-14(25)17(20)27/h10,12-14H,2-9H2,1H3,(H2,20,27)(H,21,22)(H,23,26)(H,24,28)/t12-,13-,14-/m0/s1

Standard InChI Key:  VCHKQAATQKNCAO-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: -0.86

#Rotatable Bonds: 8

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: 11.17

CX Basic pKa: 6.94

CX LogP: -1.66

CX LogD: -1.79

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -0.63

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