ID: ALA385007

Max Phase: Preclinical

Molecular Formula: C61H86N18O13S2

Molecular Weight: 1343.61

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(=O)N[C@H](C(N)=O)C(C)C)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/C61H86N18O13S2/c1-33(2)50(51(63)83)78-59(91)48-19-12-24-79(48)60(92)42(17-9-10-22-62)73-58(90)47-31-94-93-30-46(70-34(3)80)57(89)72-41(20-21-49(81)82)53(85)76-45(27-37-29-66-32-69-37)56(88)74-43(25-35-13-5-4-6-14-35)54(86)71-40(18-11-23-67-61(64)65)52(84)75-44(55(87)77-47)26-36-28-68-39-16-8-7-15-38(36)39/h4-8,13-16,28-29,32-33,40-48,50,68H,9-12,17-27,30-31,62H2,1-3H3,(H2,63,83)(H,66,69)(H,70,80)(H,71,86)(H,72,89)(H,73,90)(H,74,88)(H,75,84)(H,76,85)(H,77,87)(H,78,91)(H,81,82)(H4,64,65,67)/t40-,41+,42+,43+,44+,45-,46+,47+,48-,50+/m1/s1

Standard InChI Key:  YJLHIGSOJAOBEV-RUNMKKGOSA-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: 1343.61

Molecular Weight (Monoisotopic): 1342.6063

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