ID: ALA5291170

Max Phase: Preclinical

Molecular Formula: C88H136N22O26

Molecular Weight: 1918.18

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C88H136N22O26/c1-13-44(8)68-85(134)102-60(37-65(119)120)79(128)107-70(47(11)113)86(135)105-67(43(6)7)84(133)101-57(34-41(2)3)77(126)109-71(48(12)114)87(136)110-33-19-24-62(110)81(130)108-69(46(10)112)82(131)94-39-63(116)96-59(36-50-38-93-53-21-15-14-20-52(50)53)78(127)104-66(42(4)5)83(132)95-45(9)72(121)97-54(22-16-17-31-89)73(122)98-55(23-18-32-92-88(90)91)74(123)100-58(35-49-25-27-51(115)28-26-49)76(125)103-61(40-111)80(129)99-56(75(124)106-68)29-30-64(117)118/h14-15,20-21,25-28,38,41-48,54-62,66-71,93,111-115H,13,16-19,22-24,29-37,39-40,89H2,1-12H3,(H,94,131)(H,95,132)(H,96,116)(H,97,121)(H,98,122)(H,99,129)(H,100,123)(H,101,133)(H,102,134)(H,103,125)(H,104,127)(H,105,135)(H,106,124)(H,107,128)(H,108,130)(H,109,126)(H,117,118)(H,119,120)(H4,90,91,92)/t44-,45-,46+,47+,48+,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  KFHFGKRZUBZDEO-OFRFHDCUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1918.18

Molecular Weight (Monoisotopic): 1916.9996

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. Thakkar R, Upreti D, Ishiguro S, Tamura M, Comer J..  (2023)  Computational design of a cyclic peptide that inhibits the CTLA4 immune checkpoint.,  14  (4): [PMID:37122540] [10.1039/d2md00409g]

Source

Source(1):

• Scientific Literature