ID: ALA4514336

Max Phase: Preclinical

Molecular Formula: C97H139ClN24O19

Molecular Weight: 1980.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C97H139ClN24O19/c1-55(2)46-70(113-83(128)67(32-16-42-107-97(103)104)111-87(132)73(115-81(126)64-30-14-40-105-64)50-60-53-108-69-51-61(98)36-37-63(60)69)85(130)110-66(31-15-41-106-96(101)102)82(127)109-65(28-8-10-38-99)84(129)118-75(48-57-22-12-23-57)93(138)120-43-17-33-77(120)91(136)117-74(52-80(124)125)89(134)119-76(54-123)90(135)114-71(47-56-20-4-3-5-21-56)86(131)116-72(49-59-26-13-25-58-24-6-7-27-62(58)59)88(133)112-68(29-9-11-39-100)92(137)121-44-18-34-78(121)94(139)122-45-19-35-79(122)95(140)141/h3-7,13,20-21,24-27,36-37,51,53,55,57,64-68,70-79,105,108,123H,8-12,14-19,22-23,28-35,38-50,52,54,99-100H2,1-2H3,(H,109,127)(H,110,130)(H,111,132)(H,112,133)(H,113,128)(H,114,135)(H,115,126)(H,116,131)(H,117,136)(H,118,129)(H,119,134)(H,124,125)(H,140,141)(H4,101,102,106)(H4,103,104,107)/t64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-/m0/s1

Standard InChI Key:  KEXDNYDDQONDEK-YDGMQGOXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1980.78

Molecular Weight (Monoisotopic): 1979.0337

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. Furet P, Salem B, Mesrouze Y, Schmelzle T, Lewis I, Kallen J, Chène P..  (2019)  Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.,  29  (16): [PMID:31235263] [10.1016/j.bmcl.2019.06.022]

Source

Source(1):

• Scientific Literature