ID: ALA4444306

Max Phase: Preclinical

Molecular Formula: C87H139N23O19

Molecular Weight: 1811.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)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/C87H139N23O19/c1-6-7-28-56(97-71(114)55-31-18-39-94-55)72(115)99-59(33-20-41-96-87(92)93)74(117)102-61(45-51(2)3)76(119)100-58(32-19-40-95-86(90)91)73(116)98-57(29-14-16-37-88)75(118)106-65(46-52(4)5)83(126)108-42-21-34-67(108)81(124)105-64(49-70(112)113)79(122)107-66(50-111)80(123)104-63(48-54-26-12-9-13-27-54)78(121)103-62(47-53-24-10-8-11-25-53)77(120)101-60(30-15-17-38-89)82(125)109-43-22-35-68(109)84(127)110-44-23-36-69(110)85(128)129/h8-13,24-27,51-52,55-69,94,111H,6-7,14-23,28-50,88-89H2,1-5H3,(H,97,114)(H,98,116)(H,99,115)(H,100,119)(H,101,120)(H,102,117)(H,103,121)(H,104,123)(H,105,124)(H,106,118)(H,107,122)(H,112,113)(H,128,129)(H4,90,91,95)(H4,92,93,96)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Standard InChI Key:  JJPSBCDYZVNFBY-DOFGFBKQSA-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: 1811.21

Molecular Weight (Monoisotopic): 1810.0618

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