ID: ALA415666

Max Phase: Preclinical

Molecular Formula: C45H58N14O10S2

Molecular Weight: 1019.18

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@H]1CSSC[C@@H](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/C45H58N14O10S2/c1-24(60)53-36-22-71-70-21-35(38(46)63)59-42(67)33(17-26-19-51-29-11-6-5-10-28(26)29)57-39(64)30(12-7-15-50-45(47)48)54-41(66)32(16-25-8-3-2-4-9-25)56-43(68)34(18-27-20-49-23-52-27)58-40(65)31(55-44(36)69)13-14-37(61)62/h2-6,8-11,19-20,23,30-36,51H,7,12-18,21-22H2,1H3,(H2,46,63)(H,49,52)(H,53,60)(H,54,66)(H,55,69)(H,56,68)(H,57,64)(H,58,65)(H,59,67)(H,61,62)(H4,47,48,50)/t30-,31+,32+,33+,34-,35+,36+/m1/s1

Standard InChI Key:  DCRRHKOGXQUJTJ-QSANVILFSA-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: 1019.18

Molecular Weight (Monoisotopic): 1018.3902

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