ID: ALA4468725

Max Phase: Preclinical

Molecular Formula: C97H139ClN24O22

Molecular Weight: 2028.78

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)N1C[C@H](O)C[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/C97H139ClN24O22/c1-53(2)42-70(114-84(132)67(30-16-40-107-97(103)104)112-89(137)73(116-81(129)63-28-14-38-105-63)46-58-50-108-69-47-59(98)32-33-62(58)69)86(134)111-66(29-15-39-106-96(101)102)82(130)109-65(27-9-11-37-100)85(133)119-75(44-55-20-12-21-55)94(142)122-51-60(124)48-78(122)92(140)118-74(49-80(127)128)90(138)120-76(52-123)91(139)115-71(43-54-18-4-3-5-19-54)87(135)117-72(45-57-24-13-23-56-22-6-7-25-61(56)57)88(136)110-64(26-8-10-36-99)83(131)113-68(34-35-79(125)126)93(141)121-41-17-31-77(121)95(143)144/h3-7,13,18-19,22-25,32-33,47,50,53,55,60,63-68,70-78,105,108,123-124H,8-12,14-17,20-21,26-31,34-46,48-49,51-52,99-100H2,1-2H3,(H,109,130)(H,110,136)(H,111,134)(H,112,137)(H,113,131)(H,114,132)(H,115,139)(H,116,129)(H,117,135)(H,118,140)(H,119,133)(H,120,138)(H,125,126)(H,127,128)(H,143,144)(H4,101,102,106)(H4,103,104,107)/t60-,63+,64+,65+,66+,67+,68+,70+,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1

Standard InChI Key:  CJQREVJNFDJKAC-MWMRNYNFSA-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: 2028.78

Molecular Weight (Monoisotopic): 2027.0184

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