ID: ALA3335430

Max Phase: Preclinical

Molecular Formula: C110H174N30O28

Molecular Weight: 2364.78

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)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)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C110H174N30O28/c1-59(2)53-73(128-92(152)69(33-20-46-119-109(115)116)123-90(150)62(7)121-100(160)80-36-25-51-139(80)108(168)87(61(5)6)134-104(164)88(63(8)142)135-94(154)71(40-42-84(113)144)126-101(161)79-35-22-48-136(79)64(9)143)95(155)125-70(34-21-47-120-110(117)118)91(151)124-68(31-16-18-44-111)93(153)132-77(54-60(3)4)106(166)137-49-23-37-81(137)103(163)131-76(57-86(147)148)98(158)133-78(58-141)99(159)130-75(56-66-29-14-11-15-30-66)97(157)129-74(55-65-27-12-10-13-28-65)96(156)127-72(32-17-19-45-112)105(165)140-52-26-39-83(140)107(167)138-50-24-38-82(138)102(162)122-67(89(114)149)41-43-85(145)146/h10-15,27-30,59-63,67-83,87-88,141-142H,16-26,31-58,111-112H2,1-9H3,(H2,113,144)(H2,114,149)(H,121,160)(H,122,162)(H,123,150)(H,124,151)(H,125,155)(H,126,161)(H,127,156)(H,128,152)(H,129,157)(H,130,159)(H,131,163)(H,132,153)(H,133,158)(H,134,164)(H,135,154)(H,145,146)(H,147,148)(H4,115,116,119)(H4,117,118,120)/t62-,63+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,87-,88-/m0/s1

Standard InChI Key:  GCFYRTQVXZCZEN-BACXSTQGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2364.78

Molecular Weight (Monoisotopic): 2363.3114

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. Zhang Z, Lin Z, Zhou Z, Shen HC, Yan SF, Mayweg AV, Xu Z, Qin N, Wong JC, Zhang Z, Rong Y, Fry DC, Hu T..  (2014)  Structure-Based Design and Synthesis of Potent Cyclic Peptides Inhibiting the YAP-TEAD Protein-Protein Interaction.,  5  (9): [PMID:25221655] [10.1021/ml500160m]

Source

Source(1):

• Scientific Literature