ID: ALA5174081

Max Phase: Preclinical

Molecular Formula: C54H74N12O14S

Molecular Weight: 1147.32

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C54H74N12O14S/c1-5-29(4)45-53(80)60-36(7-6-20-58-54(56)57)47(74)61-37(21-28(2)3)48(75)62-39(23-31-10-16-34(68)17-11-31)49(76)64-41(25-44(71)72)51(78)63-40(24-32-12-18-35(69)19-13-32)50(77)65-42(46(55)73)26-81-27-43(70)59-38(52(79)66-45)22-30-8-14-33(67)15-9-30/h8-19,28-29,36-42,45,67-69H,5-7,20-27H2,1-4H3,(H2,55,73)(H,59,70)(H,60,80)(H,61,74)(H,62,75)(H,63,78)(H,64,76)(H,65,77)(H,66,79)(H,71,72)(H4,56,57,58)/t29-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1

Standard InChI Key:  XASJTHJCJUPOBO-DKFLDVSASA-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: 1147.32

Molecular Weight (Monoisotopic): 1146.5168

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. Fleming MC, Chiou LF, Tumbale PP, Droby GN, Lim J, Norris-Drouin JL, Williams JG, Pearce KH, Williams RS, Vaziri C, Bowers AA..  (2022)  Discovery and Structural Basis of the Selectivity of Potent Cyclic Peptide Inhibitors of MAGE-A4.,  65  (10.0): [PMID:35522528] [10.1021/acs.jmedchem.2c00185]

Source

Source(1):

• Scientific Literature