ID: ALA3780489

Max Phase: Preclinical

Molecular Formula: C74H87BrN11O17S+

Molecular Weight: 1514.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O

Standard InChI:  InChI=1S/C74H86BrN11O17S/c1-41(2)64(85-70(98)58(35-42-13-7-6-8-14-42)82-66(94)44-19-21-45(75)22-20-44)72(100)83-57(36-43-17-24-47(88)25-18-43)69(97)80-55(16-10-12-34-86(3,4)5)67(95)84-59(40-87)71(99)81-56(31-32-62(91)92)68(96)79-54(65(76)93)15-9-11-33-77-74(104)78-46-23-28-50(53(37-46)73(101)102)63-51-29-26-48(89)38-60(51)103-61-39-49(90)27-30-52(61)63/h6-8,13-14,17-30,37-39,41,54-59,64,87H,9-12,15-16,31-36,40H2,1-5H3,(H14-,76,77,78,79,80,81,82,83,84,85,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,104)/p+1/t54-,55-,56-,57-,58-,59-,64-/m0/s1

Standard InChI Key:  PEVAWROSZSGFCN-CKTDPEFMSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1514.54

Molecular Weight (Monoisotopic): 1512.5180

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Milosevich N, Gignac MC, McFarlane J, Simhadri C, Horvath S, Daze KD, Croft CS, Dheri A, Quon TT, Douglas SF, Wulff JE, Paci I, Hof F..  (2016)  Selective Inhibition of CBX6: A Methyllysine Reader Protein in the Polycomb Family.,  7  (2): [PMID:26985288] [10.1021/acsmedchemlett.5b00378]

Source

Source(1):

• Scientific Literature