ID: ALA4793446

Max Phase: Preclinical

Molecular Formula: C72H105N15O15

Molecular Weight: 1420.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O)=C1C(=O)CC(C)(C)CC1=O

Standard InChI:  InChI=1S/C72H105N15O15/c1-38(2)30-49-63(95)82-51(32-43-20-12-11-13-21-43)65(97)78-47(24-16-17-27-75-41(7)58-55(89)35-72(9,10)36-56(58)90)62(94)85-59(40(5)6)68(100)79-48(25-18-28-76-71(73)74)61(93)80-50(31-39(3)4)64(96)84-53(33-44-37-77-46-23-15-14-22-45(44)46)70(102)87-29-19-26-54(87)67(99)86-60(42(8)88)69(101)83-52(34-57(91)92)66(98)81-49/h11-15,20-23,37-40,42,47-54,59-60,75,77,88H,16-19,24-36H2,1-10H3,(H,78,97)(H,79,100)(H,80,93)(H,81,98)(H,82,95)(H,83,101)(H,84,96)(H,85,94)(H,86,99)(H,91,92)(H4,73,74,76)/t42-,47+,48+,49+,50+,51-,52+,53-,54+,59+,60+/m1/s1

Standard InChI Key:  RKOYJADHQBHGNU-PCZBZXESSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1420.72

Molecular Weight (Monoisotopic): 1419.7915

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. Sun H,Chen D,Zhan S,Wu W,Xu H,Luo C,Su H,Feng Y,Shao W,Wan A,Zhou B,Wan G,Bu X.  (2020)  Design and Discovery of Natural Cyclopeptide Skeleton Based Programmed Death Ligand 1 Inhibitor as Immune Modulator for Cancer Therapy.,  63  (19.0): [PMID:32844651] [10.1021/acs.jmedchem.0c01262]

Source

Source(1):

• Scientific Literature