ID: ALA4436894

Max Phase: Preclinical

Molecular Formula: C96H139ClN24O19

Molecular Weight: 1968.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)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/C96H139ClN24O19/c1-4-5-28-67(111-82(127)64(29-11-13-39-98)108-81(126)65(32-17-42-105-95(100)101)109-84(129)70(47-55(2)3)113-83(128)66(33-18-43-106-96(102)103)110-86(131)73(115-80(125)63-31-16-41-104-63)50-59-53-107-69-51-60(97)37-38-62(59)69)91(136)119-44-19-34-76(119)90(135)117-74(52-79(123)124)88(133)118-75(54-122)89(134)114-71(48-56-22-7-6-8-23-56)85(130)116-72(49-58-26-15-25-57-24-9-10-27-61(57)58)87(132)112-68(30-12-14-40-99)92(137)120-45-20-35-77(120)93(138)121-46-21-36-78(121)94(139)140/h6-10,15,22-27,37-38,51,53,55,63-68,70-78,104,107,122H,4-5,11-14,16-21,28-36,39-50,52,54,98-99H2,1-3H3,(H,108,126)(H,109,129)(H,110,131)(H,111,127)(H,112,132)(H,113,128)(H,114,134)(H,115,125)(H,116,130)(H,117,135)(H,118,133)(H,123,124)(H,139,140)(H4,100,101,105)(H4,102,103,106)/t63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  FXBDBBCMQFXEHF-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: 1968.77

Molecular Weight (Monoisotopic): 1967.0337

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