ID: ALA3273289

Max Phase: Preclinical

Molecular Formula: C52H70ClN13O12

Molecular Weight: 1068.20

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.Cl

Standard InChI:  InChI=1S/C52H69N13O12.ClH/c1-30(2)22-38(46(71)61-37(14-8-20-56-51(54)55)50(75)65-21-9-15-42(65)49(74)58-26-43(53)68)60-44(69)27-59-45(70)39(23-31-16-18-34(67)19-17-31)62-48(73)41(28-66)63-47(72)40(24-33-25-57-36-13-7-6-12-35(33)36)64-52(76)77-29-32-10-4-3-5-11-32;/h3-7,10-13,16-19,25,30,37-42,57,66-67H,8-9,14-15,20-24,26-29H2,1-2H3,(H2,53,68)(H,58,74)(H,59,70)(H,60,69)(H,61,71)(H,62,73)(H,63,72)(H,64,76)(H4,54,55,56);1H/t37-,38-,39-,40-,41-,42-;/m0./s1

Standard InChI Key:  CHFAGPLLMUIIDM-PDDZESAZSA-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: 1068.20

Molecular Weight (Monoisotopic): 1067.5189

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. Moersch GW, Rebstock MC, Wittle EL, Tinney FJ, Nicolaides ED, Hutt MP, Mich TF, Vandenbelt JM, Edgren RE, Reel JR, Dermody WC, Humphrey RR..  (1979)  Synthesis and biological activity of peptide antagonists of luliberin (luteinizing hormone-releasing hormone).,  22  (8): [PMID:385877] [10.1021/jm00194a010]

Source

Source(1):

• Scientific Literature