ID: ALA2372366

Max Phase: Preclinical

Molecular Formula: C52H65N15O9S2

Molecular Weight: 1108.32

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](Cc2c[nH]cn2)C(=O)N2Cc3ccccc3C[C@H]2C(=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/C52H65N15O9S2/c1-28(68)43(44(54)69)66-49(74)41-26-78-77-25-40(64-45(70)35(53)18-29-10-3-2-4-11-29)48(73)63-39(21-33-23-57-27-60-33)51(76)67-24-31-13-6-5-12-30(31)20-42(67)50(75)61-37(16-9-17-58-52(55)56)46(71)62-38(47(72)65-41)19-32-22-59-36-15-8-7-14-34(32)36/h2-8,10-15,22-23,27-28,35,37-43,59,68H,9,16-21,24-26,53H2,1H3,(H2,54,69)(H,57,60)(H,61,75)(H,62,71)(H,63,73)(H,64,70)(H,65,72)(H,66,74)(H4,55,56,58)/t28-,35-,37-,38+,39-,40-,41+,42-,43+/m0/s1

Standard InChI Key:  HJZRYINJBPNAPS-YBBBENEPSA-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: 1108.32

Molecular Weight (Monoisotopic): 1107.4531

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