ID: ALA3272557

Max Phase: Preclinical

Molecular Formula: C50H80N14O13

Molecular Weight: 1085.27

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(C)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/C50H80N14O13/c1-25(2)20-33(44(72)58-32(10-8-18-54-50(52)53)49(77)64-19-9-11-37(64)47(75)55-23-38(51)67)59-41(69)28(7)56-43(71)35(22-29-12-14-30(66)15-13-29)60-46(74)36(24-65)62-45(73)34(21-26(3)4)61-48(76)40(27(5)6)63-42(70)31-16-17-39(68)57-31/h12-15,25-28,31-37,40,65-66H,8-11,16-24H2,1-7H3,(H2,51,67)(H,55,75)(H,56,71)(H,57,68)(H,58,72)(H,59,69)(H,60,74)(H,61,76)(H,62,73)(H,63,70)(H4,52,53,54)/t28-,31+,32+,33+,34+,35+,36+,37+,40+/m1/s1

Standard InChI Key:  GVYOHYWJLQXRSN-UJVDHRFUSA-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: 1085.27

Molecular Weight (Monoisotopic): 1084.6029

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