ID: ALA2041150

Max Phase: Preclinical

Molecular Formula: C127H188N36O40S6

Molecular Weight: 3051.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=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](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]([C@@H](C)O)CN4)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](CC(=O)O)C(=O)N1CCC[C@H]1C(=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/C127H188N36O40S6/c1-57(2)38-74-123(200)161-35-20-29-86(161)116(193)155-97(58(3)4)118(195)150-79-52-205-206-53-80-112(189)157-101(63(10)167)122(199)153-82-55-207-204-51-78(134-45-77(60(7)164)149-107(184)70(31-32-95(176)177)140-91(172)48-138-105(79)182)109(186)144-71(39-65-22-13-12-14-23-65)103(180)136-46-90(171)135-47-94(175)154-99(61(8)165)120(197)152-81(110(187)146-73(42-89(129)170)108(185)159-102(64(11)168)126(203)163-37-18-27-84(163)114(191)139-50-93(174)142-80)54-208-209-56-83(113(190)158-100(62(9)166)121(198)143-69(26-17-33-132-127(130)131)106(183)145-72(41-88(128)169)104(181)137-49-92(173)141-74)151-119(196)98(59(5)6)156-117(194)87-30-21-36-162(87)124(201)75(40-66-44-133-68-25-16-15-24-67(66)68)148-115(192)85-28-19-34-160(85)125(202)76(43-96(178)179)147-111(82)188/h12-16,22-25,44,57-64,69-87,97-102,133-134,164-168H,17-21,26-43,45-56H2,1-11H3,(H2,128,169)(H2,129,170)(H,135,171)(H,136,180)(H,137,181)(H,138,182)(H,139,191)(H,140,172)(H,141,173)(H,142,174)(H,143,198)(H,144,186)(H,145,183)(H,146,187)(H,147,188)(H,148,192)(H,149,184)(H,150,195)(H,151,196)(H,152,197)(H,153,199)(H,154,175)(H,155,193)(H,156,194)(H,157,189)(H,158,190)(H,159,185)(H,176,177)(H,178,179)(H4,130,131,132)/t60-,61-,62-,63-,64-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,97+,98+,99+,100+,101+,102+/m1/s1

Standard InChI Key:  XIIXGSLOVPMUHO-SYZCISFVSA-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: 3051.51

Molecular Weight (Monoisotopic): 3049.2108

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. Yeshak MY, Burman R, Asres K, Göransson U..  (2011)  Cyclotides from an extreme habitat: characterization of cyclic peptides from Viola abyssinica of the Ethiopian highlands.,  74  (4): [PMID:21434649] [10.1021/np100790f]

Source

Source(1):

• Scientific Literature