ID: ALA525563

Max Phase: Preclinical

Molecular Formula: C141H224N38O40S6

Molecular Weight: 3283.97

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C141H224N38O40S6/c1-18-72(14)109-137(216)165-91(60-182)126(205)177-112(75(17)183)138(217)161-84(50-68(6)7)120(199)157-83(49-67(4)5)113(192)149-56-103(188)153-93-62-221-220-61-92-115(194)151-55-102(187)152-82(42-43-105(190)191)118(197)163-89(58-180)124(203)167-96-65-224-222-63-94(166-125(204)90(59-181)164-127(93)206)128(207)156-79(33-24-26-44-142)116(195)160-88(54-101(145)186)122(201)154-80(34-25-27-45-143)119(198)172-108(71(12)13)135(214)170-95(64-223-225-66-97(131(210)174-109)169-133(212)99-37-30-47-178(99)139(218)110(73(15)19-2)175-123(202)86(51-76-31-22-21-23-32-76)162-134(213)107(70(10)11)173-130(96)209)129(208)158-85(52-77-38-40-78(184)41-39-77)121(200)155-81(35-28-46-148-141(146)147)117(196)159-87(53-100(144)185)114(193)150-57-104(189)171-106(69(8)9)136(215)176-111(74(16)20-3)140(219)179-48-29-36-98(179)132(211)168-92/h21-23,31-32,38-41,67-75,79-99,106-112,180-184H,18-20,24-30,33-37,42-66,142-143H2,1-17H3,(H2,144,185)(H2,145,186)(H,149,192)(H,150,193)(H,151,194)(H,152,187)(H,153,188)(H,154,201)(H,155,200)(H,156,207)(H,157,199)(H,158,208)(H,159,196)(H,160,195)(H,161,217)(H,162,213)(H,163,197)(H,164,206)(H,165,216)(H,166,204)(H,167,203)(H,168,211)(H,169,212)(H,170,214)(H,171,189)(H,172,198)(H,173,209)(H,174,210)(H,175,202)(H,176,215)(H,177,205)(H,190,191)(H4,146,147,148)/t72-,73-,74-,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-,111-,112-/m0/s1

Standard InChI Key:  QRZDNWCHQRFTOQ-OFSRULCSSA-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: 3283.97

Molecular Weight (Monoisotopic): 3281.4986

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. Bokesch HR, Pannell LK, Cochran PK, Sowder RC, McKee TC, Boyd MR..  (2001)  A novel anti-HIV macrocyclic peptide from Palicourea condensata.,  64  (2): [PMID:11430013] [10.1021/np000372l]

2. O'Keefe BR..  (2001)  Biologically active proteins from natural product extracts.,  64  (10): [PMID:11678673] [10.1021/np0103362]

3. Ireland DC, Clark RJ, Daly NL, Craik DJ..  (2010)  Isolation, sequencing, and structure-activity relationships of cyclotides.,  73  (9): [PMID:20718473] [10.1021/np1000413]

Source

Source(1):

• Scientific Literature