ID: ALA5188210

Max Phase: Preclinical

Molecular Formula: C64H87N17O17S

Molecular Weight: 1398.57

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](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)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/C64H87N17O17S/c1-5-33(4)53-63(98)73-41(7-6-20-70-64(67)68)55(90)74-42(21-32(2)3)56(91)75-45(24-36-12-18-40(84)19-13-36)58(93)79-48(27-52(87)88)61(96)76-44(23-35-10-16-39(83)17-11-35)57(92)77-46(25-37-28-69-31-71-37)59(94)78-47(26-50(65)85)60(95)80-49(54(66)89)29-99-30-51(86)72-43(62(97)81-53)22-34-8-14-38(82)15-9-34/h8-19,28,31-33,41-49,53,82-84H,5-7,20-27,29-30H2,1-4H3,(H2,65,85)(H2,66,89)(H,69,71)(H,72,86)(H,73,98)(H,74,90)(H,75,91)(H,76,96)(H,77,92)(H,78,94)(H,79,93)(H,80,95)(H,81,97)(H,87,88)(H4,67,68,70)/t33-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1

Standard InChI Key:  IQSWUJAPVWADPZ-NMUOTRIQSA-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: 1398.57

Molecular Weight (Monoisotopic): 1397.6187

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