ID: ALA4567546

Max Phase: Preclinical

Molecular Formula: C95H133ClN24O22

Molecular Weight: 1998.71

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)O)CC1

Standard InChI:  InChI=1S/C95H133ClN24O22/c96-57-30-31-60-56(49-106-67(60)46-57)45-70(112-78(127)61-26-12-38-103-61)84(133)109-65(28-14-40-105-94(101)102)87(136)118-95(34-35-95)92(142)117-64(27-13-39-104-93(99)100)81(130)107-63(25-7-9-37-98)80(129)115-72(43-53-18-10-19-53)90(139)120-50-58(122)47-75(120)88(137)114-71(48-77(125)126)85(134)116-73(51-121)86(135)111-68(42-52-16-2-1-3-17-52)82(131)113-69(44-55-22-11-21-54-20-4-5-23-59(54)55)83(132)108-62(24-6-8-36-97)79(128)110-66(32-33-76(123)124)89(138)119-41-15-29-74(119)91(140)141/h1-5,11,16-17,20-23,30-31,46,49,53,58,61-66,68-75,103,106,121-122H,6-10,12-15,18-19,24-29,32-45,47-48,50-51,97-98H2,(H,107,130)(H,108,132)(H,109,133)(H,110,128)(H,111,135)(H,112,127)(H,113,131)(H,114,137)(H,115,129)(H,116,134)(H,117,142)(H,118,136)(H,123,124)(H,125,126)(H,140,141)(H4,99,100,104)(H4,101,102,105)/t58-,61+,62+,63+,64+,65+,66+,68+,69+,70+,71+,72+,73+,74+,75+/m1/s1

Standard InChI Key:  TUXRIMRJARJWQO-NWMCURDOSA-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: 1998.71

Molecular Weight (Monoisotopic): 1996.9715

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