ID: ALA427814

Max Phase: Preclinical

Molecular Formula: C57H76N16O10

Molecular Weight: 1145.34

Molecule Type: Protein

Representations

Canonical SMILES:  Cc1nc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CCC(=O)NCCCC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccccc3)NC2=O)c[nH]1

Standard InChI:  InChI=1S/C57H76N16O10/c1-32(74)48(49(59)76)73-53(80)41-20-11-12-24-62-47(75)23-22-43(67-50(77)39(58)26-34-14-5-3-6-15-34)52(79)72-46(29-37-31-64-33(2)66-37)56(83)70-44(27-35-16-7-4-8-17-35)54(81)69-42(21-13-25-63-57(60)61)51(78)71-45(55(82)68-41)28-36-30-65-40-19-10-9-18-38(36)40/h3-10,14-19,30-32,39,41-46,48,65,74H,11-13,20-29,58H2,1-2H3,(H2,59,76)(H,62,75)(H,64,66)(H,67,77)(H,68,82)(H,69,81)(H,70,83)(H,71,78)(H,72,79)(H,73,80)(H4,60,61,63)/t32-,39-,41-,42+,43+,44+,45-,46+,48+/m1/s1

Standard InChI Key:  JYZUNUUQCBCNGE-IMBOPAGWSA-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: 1145.34

Molecular Weight (Monoisotopic): 1144.5930

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