ID: ALA2372365

Max Phase: Preclinical

Molecular Formula: C52H67N13O9S2

Molecular Weight: 1082.32

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C52H67N13O9S2/c1-29(66)42(44(55)67)64-50(73)41-27-75-76-52(2,3)43(65-45(68)35(54)21-30-13-6-4-7-14-30)51(74)62-40(24-33-26-56-28-58-33)49(72)60-38(22-31-15-8-5-9-16-31)47(70)59-37(19-12-20-53)46(69)61-39(48(71)63-41)23-32-25-57-36-18-11-10-17-34(32)36/h4-11,13-18,25-26,28-29,35,37-43,57,66H,12,19-24,27,53-54H2,1-3H3,(H2,55,67)(H,56,58)(H,59,70)(H,60,72)(H,61,69)(H,62,74)(H,63,71)(H,64,73)(H,65,68)/t29-,35-,37+,38+,39-,40+,41-,42+,43-/m1/s1

Standard InChI Key:  MWKMCIFWZIUKLZ-GQVYTNTCSA-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: 1082.32

Molecular Weight (Monoisotopic): 1081.4626

AlogP:

#Rotatable Bonds:

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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:

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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