ID: ALA3581703

Max Phase: Preclinical

Molecular Formula: C118H181N35O39S6

Molecular Weight: 2906.35

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

Standard InChI:  InChI=1S/C118H181N35O39S6/c1-14-53(8)88-110(185)139-69-44-193-194-45-70-101(176)147-92(57(12)158)114(189)142-74-49-198-196-47-72(138-99(174)68(43-154)137-97(172)63(27-28-85(167)168)130-81(163)40-127-95(69)170)102(177)144-86(51(4)5)108(183)129-38-80(162)125-39-84(166)143-89(54(9)155)111(186)141-71(100(175)135-65(36-79(120)161)98(173)150-93(58(13)159)117(192)153-32-18-24-75(153)105(180)128-42-83(165)132-70)46-195-197-48-73(140-109(184)87(52(6)7)145-106(181)76-25-19-31-152(76)116(191)67(136-113(188)91(56(11)157)149-104(74)179)34-59-37-124-61-22-16-15-21-60(59)61)103(178)148-90(55(10)156)112(187)133-62(23-17-29-123-118(121)122)96(171)134-64(35-78(119)160)94(169)126-41-82(164)131-66(33-50(2)3)115(190)151-30-20-26-77(151)107(182)146-88/h15-16,21-22,37,50-58,62-77,86-93,124,154-159H,14,17-20,23-36,38-49H2,1-13H3,(H2,119,160)(H2,120,161)(H,125,162)(H,126,169)(H,127,170)(H,128,180)(H,129,183)(H,130,163)(H,131,164)(H,132,165)(H,133,187)(H,134,171)(H,135,175)(H,136,188)(H,137,172)(H,138,174)(H,139,185)(H,140,184)(H,141,186)(H,142,189)(H,143,166)(H,144,177)(H,145,181)(H,146,182)(H,147,176)(H,148,178)(H,149,179)(H,150,173)(H,167,168)(H4,121,122,123)/t53-,54+,55+,56+,57+,58+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-,91-,92-,93-/m0/s1

Standard InChI Key:  BNBUNKMTKOKOKK-LHXLAAACSA-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: 2906.35

Molecular Weight (Monoisotopic): 2904.1580

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. Hellinger R, Koehbach J, Puigpinós A, Clark RJ, Tarragó T, Giralt E, Gruber CW..  (2015)  Inhibition of Human Prolyl Oligopeptidase Activity by the Cyclotide Psysol 2 Isolated from Psychotria solitudinum.,  78  (5): [PMID:25894999] [10.1021/np501061t]

2. Hellinger R, Koehbach J, Puigpinós A, Clark RJ, Tarragó T, Giralt E, Gruber CW..  (2015)  Inhibition of Human Prolyl Oligopeptidase Activity by the Cyclotide Psysol 2 Isolated from Psychotria solitudinum.,  78  (5): [PMID:25894999] [10.1021/np501061t]

Source

Source(1):

• Scientific Literature