ID: ALA405791

Max Phase: Preclinical

Molecular Formula: C55H67N15O9S2

Molecular Weight: 1146.37

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ncc[nH]2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C55H67N15O9S2/c1-30(71)46(47(57)72)70-54(79)44-29-81-80-28-43(68-48(73)37(56)23-31-11-3-2-4-12-31)53(78)67-42(26-45-60-21-22-61-45)52(77)66-40(24-33-15-9-14-32-13-5-6-16-35(32)33)50(75)64-39(19-10-20-62-55(58)59)49(74)65-41(51(76)69-44)25-34-27-63-38-18-8-7-17-36(34)38/h2-9,11-18,21-22,27,30,37,39-44,46,63,71H,10,19-20,23-26,28-29,56H2,1H3,(H2,57,72)(H,60,61)(H,64,75)(H,65,74)(H,66,77)(H,67,78)(H,68,73)(H,69,76)(H,70,79)(H4,58,59,62)/t30-,37-,39+,40-,41-,42+,43+,44-,46+/m1/s1

Standard InChI Key:  ZZPIZTRTJLPEKP-FKSJIRLYSA-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: 1146.37

Molecular Weight (Monoisotopic): 1145.4688

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Han G, Haskell-Luevano C, Kendall L, Bonner G, Hadley ME, Cone RD, Hruby VJ..  (2004)  De novo design, synthesis, and pharmacology of alpha-melanocyte stimulating hormone analogues derived from somatostatin by a hybrid approach.,  47  (6): [PMID:14998337] [10.1021/jm030452x]

Source

Source(1):

• Scientific Literature