ID: ALA262290

Max Phase: Preclinical

Molecular Formula: C51H70N16O11S2

Molecular Weight: 1147.36

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C51H70N16O11S2/c1-28(68)60-40-25-79-80-26-41(50(78)61-34(43(53)71)14-7-8-18-52)67-47(75)38(21-30-23-58-33-13-6-5-12-32(30)33)65-44(72)35(15-9-19-57-51(54)55)62-46(74)37(20-29-10-3-2-4-11-29)64-48(76)39(22-31-24-56-27-59-31)66-45(73)36(63-49(40)77)16-17-42(69)70/h2-6,10-13,23-24,27,34-41,58H,7-9,14-22,25-26,52H2,1H3,(H2,53,71)(H,56,59)(H,60,68)(H,61,78)(H,62,74)(H,63,77)(H,64,76)(H,65,72)(H,66,73)(H,67,75)(H,69,70)(H4,54,55,57)/t34-,35+,36-,37-,38-,39+,40-,41-/m0/s1

Standard InChI Key:  CRCUBANWRKRAPH-MRNBJYARSA-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: 1147.36

Molecular Weight (Monoisotopic): 1146.4851

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. Cody WL, Wilkes BC, Muska BJ, Hruby VJ, Castrucci AM, Hadley ME..  (1984)  Cyclic melanotropins. 5. Importance of the C-terminal tripeptide (Lys-Pro-Val).,  27  (9): [PMID:6332195] [10.1021/jm00375a018]

Source

Source(1):

• Scientific Literature