ID: ALA5208467

Max Phase: Preclinical

Molecular Formula: C97H143N27O25S3

Molecular Weight: 2183.58

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc4cc(c3)CSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC4)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)N2

Standard InChI:  InChI=1S/C97H143N27O25S3/c1-50(2)31-66-95(149)124-30-18-26-70(124)91(145)115-61(23-14-15-27-98)83(137)123-80(53(7)125)92(146)109-40-72(127)105-39-71(126)106-41-73(128)112-67-47-150-44-56-32-57-34-58(33-56)46-152-49-69(90(144)118-66)120-94(148)79(52(5)6)122-87(141)63(36-55-21-12-9-13-22-55)117-85(139)65(38-77(133)134)111-75(130)43-108-82(136)60(25-17-29-104-97(101)102)114-89(143)68(48-151-45-57)119-93(147)78(51(3)4)121-86(140)62(35-54-19-10-8-11-20-54)116-84(138)64(37-76(131)132)110-74(129)42-107-81(135)59(113-88(67)142)24-16-28-103-96(99)100/h8-13,19-22,32-34,50-53,59-70,78-80,125H,14-18,23-31,35-49,98H2,1-7H3,(H,105,127)(H,106,126)(H,107,135)(H,108,136)(H,109,146)(H,110,129)(H,111,130)(H,112,128)(H,113,142)(H,114,143)(H,115,145)(H,116,138)(H,117,139)(H,118,144)(H,119,147)(H,120,148)(H,121,140)(H,122,141)(H,123,137)(H,131,132)(H,133,134)(H4,99,100,103)(H4,101,102,104)/t53-,59-,60-,61-,62+,63+,64-,65+,66-,67-,68-,69-,70-,78-,79+,80-/m0/s1

Standard InChI Key:  GRHCYZBYNORHKC-GCVMRCQQSA-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: 2183.58

Molecular Weight (Monoisotopic): 2181.9911

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. Chen Y, Jia L, Zhu G, Wang W, Geng M, Lu H, Zhang Y, Zhou M, Zhang F, Cheng X..  (2022)  Sortase A-mediated cyclization of novel polycyclic RGD peptides for α_νβ₃ integrin targeting.,  73  [PMID:35839966] [10.1016/j.bmcl.2022.128888]

Source

Source(1):

• Scientific Literature