ID: ALA3278581

Max Phase: Preclinical

Molecular Formula: C48H76N14O13

Molecular Weight: 1057.22

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C48H76N14O13/c1-24(2)19-32(59-41(69)30-15-16-38(66)56-30)42(70)54-27(6)40(68)61-35(23-63)45(73)60-34(21-28-11-13-29(64)14-12-28)43(71)55-26(5)39(67)58-33(20-25(3)4)44(72)57-31(9-7-17-52-48(50)51)47(75)62-18-8-10-36(62)46(74)53-22-37(49)65/h11-14,24-27,30-36,63-64H,7-10,15-23H2,1-6H3,(H2,49,65)(H,53,74)(H,54,70)(H,55,71)(H,56,66)(H,57,72)(H,58,67)(H,59,69)(H,60,73)(H,61,68)(H4,50,51,52)/t26-,27+,30+,31+,32+,33+,34+,35+,36+/m1/s1

Standard InChI Key:  YSNPPUBHYQXRPY-LBHRLENNSA-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: 1057.22

Molecular Weight (Monoisotopic): 1056.5716

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