ID: ALA386617

Max Phase: Preclinical

Molecular Formula: C56H77N17O12S2

Molecular Weight: 1244.47

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(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/C56H77N17O12S2/c1-31(74)65-43-28-86-87-29-44(54(84)68-39(15-7-8-20-57)55(85)73-22-10-17-45(73)47(58)77)72-51(81)41(24-33-26-63-36-14-6-5-13-35(33)36)70-48(78)37(16-9-21-62-56(59)60)66-50(80)40(23-32-11-3-2-4-12-32)69-52(82)42(25-34-27-61-30-64-34)71-49(79)38(67-53(43)83)18-19-46(75)76/h2-6,11-14,26-27,30,37-45,63H,7-10,15-25,28-29,57H2,1H3,(H2,58,77)(H,61,64)(H,65,74)(H,66,80)(H,67,83)(H,68,84)(H,69,82)(H,70,78)(H,71,79)(H,72,81)(H,75,76)(H4,59,60,62)/t37-,38+,39+,40+,41+,42-,43+,44+,45-/m1/s1

Standard InChI Key:  FMZPUKORONKIFF-DTOBWKGJSA-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: 1244.47

Molecular Weight (Monoisotopic): 1243.5379

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