ID: ALA415200

Max Phase: Preclinical

Molecular Formula: C50H63N13O9S2

Molecular Weight: 1054.27

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)N[C@@H](Cc2ccccc2)C(=O)N(CCCN)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C50H63N13O9S2/c1-29(64)43(44(53)66)62-49(71)41-27-74-73-26-40(60-45(67)35(52)19-30-11-4-2-5-12-30)48(70)58-38(22-33-24-54-28-56-33)47(69)59-39(20-31-13-6-3-7-14-31)50(72)63(18-10-17-51)25-42(65)57-37(46(68)61-41)21-32-23-55-36-16-9-8-15-34(32)36/h2-9,11-16,23-24,28-29,35,37-41,43,55,64H,10,17-22,25-27,51-52H2,1H3,(H2,53,66)(H,54,56)(H,57,65)(H,58,70)(H,59,69)(H,60,67)(H,61,68)(H,62,71)/t29-,35-,37-,38+,39+,40+,41-,43+/m1/s1

Standard InChI Key:  DWRYDXIVRLJQFS-KWGBNJDESA-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: 1054.27

Molecular Weight (Monoisotopic): 1053.4313

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