ID: ALA5173374

Max Phase: Preclinical

Molecular Formula: C51H71N11O13

Molecular Weight: 1046.19

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C51H71N11O13/c1-6-28(4)43(62-49(74)39(56-29(5)63)24-31-11-17-34(65)18-12-31)50(75)57-36(8-7-21-55-51(53)54)45(70)59-38(22-27(2)3)46(71)60-40(25-32-13-19-35(66)20-14-32)47(72)61-41(26-42(67)68)48(73)58-37(44(52)69)23-30-9-15-33(64)16-10-30/h9-20,27-28,36-41,43,64-66H,6-8,21-26H2,1-5H3,(H2,52,69)(H,56,63)(H,57,75)(H,58,73)(H,59,70)(H,60,71)(H,61,72)(H,62,74)(H,67,68)(H4,53,54,55)/t28-,36-,37-,38-,39-,40-,41-,43-/m0/s1

Standard InChI Key:  BIGCIYSLOIXYAY-WXCVBNTASA-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: 1046.19

Molecular Weight (Monoisotopic): 1045.5233

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