ID: ALA5175619

Max Phase: Preclinical

Molecular Formula: C59H84N14O14S

Molecular Weight: 1245.47

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](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)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/C59H84N14O14S/c1-8-31(4)48-58(87)68-41(10-9-23-63-59(61)62)53(82)70-42(24-30(2)3)56(85)71-45(27-37-15-21-40(76)22-16-37)55(84)66-34(7)51(80)69-44(26-36-13-19-39(75)20-14-36)54(83)65-32(5)50(79)64-33(6)52(81)72-46(49(60)78)28-88-29-47(77)67-43(57(86)73-48)25-35-11-17-38(74)18-12-35/h11-22,30-34,41-46,48,74-76H,8-10,23-29H2,1-7H3,(H2,60,78)(H,64,79)(H,65,83)(H,66,84)(H,67,77)(H,68,87)(H,69,80)(H,70,82)(H,71,85)(H,72,81)(H,73,86)(H4,61,62,63)/t31-,32-,33-,34-,41-,42-,43-,44-,45-,46-,48-/m0/s1

Standard InChI Key:  NETVOMGKDFNPFI-CUWLWMPESA-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: 1245.47

Molecular Weight (Monoisotopic): 1244.6012

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