ID: ALA3272559

Max Phase: Preclinical

Molecular Formula: C49H78N14O13

Molecular Weight: 1071.25

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C49H78N14O13/c1-24(2)20-32(43(71)57-31(10-8-18-53-49(51)52)48(76)63-19-9-11-35(63)45(73)54-22-36(50)66)58-40(68)27(7)55-42(70)33(21-28-12-14-29(65)15-13-28)59-44(72)34(23-64)60-46(74)38(25(3)4)62-47(75)39(26(5)6)61-41(69)30-16-17-37(67)56-30/h12-15,24-27,30-35,38-39,64-65H,8-11,16-23H2,1-7H3,(H2,50,66)(H,54,73)(H,55,70)(H,56,67)(H,57,71)(H,58,68)(H,59,72)(H,60,74)(H,61,69)(H,62,75)(H4,51,52,53)/t27-,30+,31+,32+,33+,34+,35+,38+,39+/m1/s1

Standard InChI Key:  ZRQQPDDLLLARQY-WPOSIKJCSA-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: 1071.25

Molecular Weight (Monoisotopic): 1070.5873

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. Wan YP, Humphries J, Fisher G, Folkers K, Bowers CY..  (1976)  Inhibitors of the luteinizing hormone-releasing hormone based upon modifications in the 2, 3, and 6 positions.,  19  (2): [PMID:765459] [10.1021/jm00224a001]

Source

Source(1):

• Scientific Literature