ID: ALA3278578

Max Phase: Preclinical

Molecular Formula: C47H74N14O14

Molecular Weight: 1059.19

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

Standard InChI:  InChI=1S/C47H74N14O14/c1-24(2)17-30(41(70)56-29(7-5-15-51-47(49)50)46(75)61-16-6-8-35(61)45(74)52-20-36(48)65)55-38(67)21-53-39(68)32(19-26-9-11-27(64)12-10-26)58-43(72)33(22-62)60-44(73)34(23-63)59-42(71)31(18-25(3)4)57-40(69)28-13-14-37(66)54-28/h9-12,24-25,28-35,62-64H,5-8,13-23H2,1-4H3,(H2,48,65)(H,52,74)(H,53,68)(H,54,66)(H,55,67)(H,56,70)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H4,49,50,51)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  PSTQLONGNASYCN-DZCXQCEKSA-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: 1059.19

Molecular Weight (Monoisotopic): 1058.5509

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