ID: ALA411378

Max Phase: Preclinical

Molecular Formula: C52H67N15O9S2

Molecular Weight: 1110.34

Molecule Type: Protein

Representations

Canonical SMILES:  Cc1nc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CSSC[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/C52H67N15O9S2/c1-28(68)43(44(54)69)67-51(76)42-27-78-77-26-41(65-45(70)35(53)20-30-12-5-3-6-13-30)50(75)64-40(23-33-25-58-29(2)60-33)49(74)62-38(21-31-14-7-4-8-15-31)47(72)61-37(18-11-19-57-52(55)56)46(71)63-39(48(73)66-42)22-32-24-59-36-17-10-9-16-34(32)36/h3-10,12-17,24-25,28,35,37-43,59,68H,11,18-23,26-27,53H2,1-2H3,(H2,54,69)(H,58,60)(H,61,72)(H,62,74)(H,63,71)(H,64,75)(H,65,70)(H,66,73)(H,67,76)(H4,55,56,57)/t28-,35+,37+,38-,39-,40+,41+,42-,43+/m1/s1

Standard InChI Key:  HEOQNUAQOHARQX-UCJIMMPYSA-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: 1110.34

Molecular Weight (Monoisotopic): 1109.4688

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