ID: ALA3278370

Max Phase: Preclinical

Molecular Formula: C48H76N14O14

Molecular Weight: 1073.22

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](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C48H76N14O14/c1-24(2)18-31(42(71)57-30(8-6-16-52-48(50)51)47(76)62-17-7-9-35(62)45(74)53-21-36(49)66)56-38(68)22-54-40(69)33(20-27-10-12-28(65)13-11-27)58-44(73)34(23-63)60-43(72)32(19-25(3)4)59-46(75)39(26(5)64)61-41(70)29-14-15-37(67)55-29/h10-13,24-26,29-35,39,63-65H,6-9,14-23H2,1-5H3,(H2,49,66)(H,53,74)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,73)(H,59,75)(H,60,72)(H,61,70)(H4,50,51,52)/t26-,29+,30+,31+,32+,33+,34+,35+,39+/m1/s1

Standard InChI Key:  RECYBHWCXXDEMO-IRZRDRLWSA-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: 1073.22

Molecular Weight (Monoisotopic): 1072.5665

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. Humphries J, Wan YP, Folkers K..  (1977)  Inhibition of the activity of the luteinizing hormone-releasing hormone (LH-RH) by analogues with variations at positions 2, 3, and 6 and the carboxyl terminus.,  20  (7): [PMID:327068] [10.1021/jm00217a024]

Source

Source(1):

• Scientific Literature