ID: ALA382714

Max Phase: Preclinical

Molecular Formula: C20H30N6O4

Molecular Weight: 418.50

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)(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/C20H30N6O4/c1-20(2,3)19-22-10-11(23-19)9-13(25-17(29)12-6-7-15(27)24-12)18(30)26-8-4-5-14(26)16(21)28/h10,12-14H,4-9H2,1-3H3,(H2,21,28)(H,22,23)(H,24,27)(H,25,29)/t12-,13-,14-/m0/s1

Standard InChI Key:  QHZBXEVAWYKZHF-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: 418.50

Molecular Weight (Monoisotopic): 418.2329

AlogP: -0.51

#Rotatable Bonds: 6

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: 11.04

CX Basic pKa: 6.72

CX LogP: -1.01

CX LogD: -1.09

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.44

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