ID: ALA385232

Max Phase: Preclinical

Molecular Formula: C74H102N20O19S2

Molecular Weight: 1639.89

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C74H102N20O19S2/c1-39(2)60(73(112)113)93-71(110)58-18-11-27-94(58)72(111)50(16-8-9-25-75)85-70(109)57-37-115-114-36-56(92-68(107)55(35-96)90-65(104)51(86-61(100)46(76)34-95)29-41-19-21-45(97)22-20-41)69(108)84-49(23-24-59(98)99)63(102)89-54(32-44-33-79-38-81-44)66(105)87-52(28-40-12-4-3-5-13-40)64(103)83-48(17-10-26-80-74(77)78)62(101)88-53(67(106)91-57)31-43-30-42-14-6-7-15-47(42)82-43/h3-7,12-15,19-22,30,33,38-39,46,48-58,60,82,95-97H,8-11,16-18,23-29,31-32,34-37,75-76H2,1-2H3,(H,79,81)(H,83,103)(H,84,108)(H,85,109)(H,86,100)(H,87,105)(H,88,101)(H,89,102)(H,90,104)(H,91,106)(H,92,107)(H,93,110)(H,98,99)(H,112,113)(H4,77,78,80)/t46-,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,58+,60-/m0/s1

Standard InChI Key:  GURWZCGDPOLRNK-HJJTVKEXSA-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: 1639.89

Molecular Weight (Monoisotopic): 1638.7072

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