ID: ALA4555688

Max Phase: Preclinical

Molecular Formula: C92H138N24O19

Molecular Weight: 1884.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)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](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C92H138N24O19/c1-53(2)45-65(107-78(122)63(33-19-41-101-92(97)98)105-83(127)68(110-76(120)60-31-17-39-99-60)49-57-51-102-59-28-12-11-27-58(57)59)80(124)104-62(32-18-40-100-91(95)96)77(121)103-61(29-13-15-37-93)79(123)112-70(46-54(3)4)88(132)114-42-20-34-72(114)86(130)111-69(50-75(118)119)84(128)113-71(52-117)85(129)109-67(48-56-25-9-6-10-26-56)82(126)108-66(47-55-23-7-5-8-24-55)81(125)106-64(30-14-16-38-94)87(131)115-43-21-35-73(115)89(133)116-44-22-36-74(116)90(134)135/h5-12,23-28,51,53-54,60-74,99,102,117H,13-22,29-50,52,93-94H2,1-4H3,(H,103,121)(H,104,124)(H,105,127)(H,106,125)(H,107,122)(H,108,126)(H,109,129)(H,110,120)(H,111,130)(H,112,123)(H,113,128)(H,118,119)(H,134,135)(H4,95,96,100)(H4,97,98,101)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1

Standard InChI Key:  UAGMEXRGPRVWEK-MOBVNWGTSA-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: 1884.27

Molecular Weight (Monoisotopic): 1883.0570

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