ID: ALA4467555

Max Phase: Preclinical

Molecular Formula: C97H139ClN24O21

Molecular Weight: 2012.78

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)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C97H139ClN24O21/c1-54(2)45-70(114-84(131)67(31-16-42-107-97(103)104)112-89(136)73(116-81(128)63-29-14-40-105-63)49-59-52-108-69-50-60(98)34-35-62(59)69)86(133)111-66(30-15-41-106-96(101)102)82(129)109-65(28-9-11-39-100)85(132)119-75(47-56-21-12-22-56)94(141)121-43-17-32-77(121)92(139)118-74(51-80(126)127)90(137)120-76(53-123)91(138)115-71(46-55-19-4-3-5-20-55)87(134)117-72(48-58-25-13-24-57-23-6-7-26-61(57)58)88(135)110-64(27-8-10-38-99)83(130)113-68(36-37-79(124)125)93(140)122-44-18-33-78(122)95(142)143/h3-7,13,19-20,23-26,34-35,50,52,54,56,63-68,70-78,105,108,123H,8-12,14-18,21-22,27-33,36-49,51,53,99-100H2,1-2H3,(H,109,129)(H,110,135)(H,111,133)(H,112,136)(H,113,130)(H,114,131)(H,115,138)(H,116,128)(H,117,134)(H,118,139)(H,119,132)(H,120,137)(H,124,125)(H,126,127)(H,142,143)(H4,101,102,106)(H4,103,104,107)/t63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  YFNPXKNOOYCNKR-ISJLYLTJSA-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: 2012.78

Molecular Weight (Monoisotopic): 2011.0235

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