ID: ALA5183925

Max Phase: Preclinical

Molecular Formula: C58H83N17O16S

Molecular Weight: 1306.47

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](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C58H83N17O16S/c1-6-29(4)47-57(91)68-36(8-7-17-64-58(61)62)50(84)70-37(18-28(2)3)51(85)66-30(5)49(83)69-42(23-46(80)81)55(89)71-39(20-32-11-15-35(77)16-12-32)52(86)72-40(21-33-24-63-27-65-33)53(87)73-41(22-44(59)78)54(88)74-43(48(60)82)25-92-26-45(79)67-38(56(90)75-47)19-31-9-13-34(76)14-10-31/h9-16,24,27-30,36-43,47,76-77H,6-8,17-23,25-26H2,1-5H3,(H2,59,78)(H2,60,82)(H,63,65)(H,66,85)(H,67,79)(H,68,91)(H,69,83)(H,70,84)(H,71,89)(H,72,86)(H,73,87)(H,74,88)(H,75,90)(H,80,81)(H4,61,62,64)/t29-,30-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1

Standard InChI Key:  WQDDEWJXJFQXJW-XKQQUFFVSA-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: 1306.47

Molecular Weight (Monoisotopic): 1305.5924

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