ID: ALA5208599

Max Phase: Preclinical

Molecular Formula: C64H89N17O17S

Molecular Weight: 1400.58

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(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C64H89N17O17S/c1-6-33(4)53(81-62(97)44(72-34(5)82)23-35-9-15-39(83)16-10-35)63(98)73-42(8-7-21-70-64(67)68)55(90)74-43(22-32(2)3)56(91)75-46(25-37-13-19-41(85)20-14-37)58(93)79-49(28-52(87)88)61(96)76-45(24-36-11-17-40(84)18-12-36)57(92)77-47(26-38-29-69-31-71-38)59(94)78-48(27-51(65)86)60(95)80-50(30-99)54(66)89/h9-20,29,31-33,42-50,53,83-85,99H,6-8,21-28,30H2,1-5H3,(H2,65,86)(H2,66,89)(H,69,71)(H,72,82)(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-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1

Standard InChI Key:  YBLHPMLWJTWBCB-JOQAVDMPSA-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: 1400.58

Molecular Weight (Monoisotopic): 1399.6343

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