ID: ALA507559

Max Phase: Preclinical

Molecular Formula: C113H211N49O28S2

Molecular Weight: 2768.38

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C113H211N49O28S2/c1-10-58(5)84(161-101(184)72(36-39-80(119)164)146-86(169)60(7)143-88(171)62(117)25-12-15-42-114)104(187)156-66(29-19-46-136-108(123)124)90(173)144-61(8)87(170)147-74(41-52-192-9)100(183)155-73(37-40-83(167)168)99(182)160-78(56-191)103(186)158-77(54-81(120)165)102(185)162-85(59(6)11-2)105(188)159-76(53-57(3)4)89(172)142-55-82(166)145-63(28-18-45-135-107(121)122)91(174)148-64(26-13-16-43-115)92(175)149-65(27-14-17-44-116)93(176)150-67(30-20-47-137-109(125)126)94(177)151-69(32-22-49-139-111(129)130)96(179)154-71(35-38-79(118)163)98(181)153-68(31-21-48-138-110(127)128)95(178)152-70(33-23-50-140-112(131)132)97(180)157-75(106(189)190)34-24-51-141-113(133)134/h57-78,84-85,191H,10-56,114-117H2,1-9H3,(H2,118,163)(H2,119,164)(H2,120,165)(H,142,172)(H,143,171)(H,144,173)(H,145,166)(H,146,169)(H,147,170)(H,148,174)(H,149,175)(H,150,176)(H,151,177)(H,152,178)(H,153,181)(H,154,179)(H,155,183)(H,156,187)(H,157,180)(H,158,186)(H,159,188)(H,160,182)(H,161,184)(H,162,185)(H,167,168)(H,189,190)(H4,121,122,135)(H4,123,124,136)(H4,125,126,137)(H4,127,128,138)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,84-,85-/m0/s1

Standard InChI Key:  HDXJNGKPHGLQID-FRKBJBTPSA-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: 2768.38

Molecular Weight (Monoisotopic): 2766.6035

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. Lou H, Gao Y, Zhai M, Qi Y, Chen L, Lv H, Yu J, Li Y..  (2008)  A novel peptide from alpha5 helix of Asterina pectinifera cyclin B conjugated to HIV-Tat(49-57) with cytotoxic and apoptotic effects against human cancer cells.,  18  (16): [PMID:18656352] [10.1016/j.bmcl.2008.07.017]

Source

Source(1):

• Scientific Literature