ID: ALA3780373

Max Phase: Preclinical

Molecular Formula: C19H27BrN6O4

Molecular Weight: 483.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br

Standard InChI:  InChI=1S/C19H27BrN6O4/c1-2-7-25-10-11(22-19(25)20)9-13(24-17(29)12-5-6-15(27)23-12)18(30)26-8-3-4-14(26)16(21)28/h10,12-14H,2-9H2,1H3,(H2,21,28)(H,23,27)(H,24,29)/t12-,13-,14-/m0/s1

Standard InChI Key:  VSTITNSXQQZXDD-IHRRRGAJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 483.37

Molecular Weight (Monoisotopic): 482.1277

AlogP: -0.16

#Rotatable Bonds: 8

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: 10.82

CX Basic pKa: 3.89

CX LogP: -0.76

CX LogD: -0.76

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.61

References

1. Meena CL, Thakur A, Nandekar PP, Sharma SS, Sangamwar AT, Jain R..  (2016)  Synthesis and biology of ring-modified l-Histidine containing thyrotropin-releasing hormone (TRH) analogues.,  111  [PMID:26854379] [10.1016/j.ejmech.2016.01.038]

Source

Source(1):

• Scientific Literature