NA

ID: ALA4875958

PubChem CID: 164625957

Max Phase: Preclinical

Molecular Formula: C131H206N34O37S6

Molecular Weight: 3041.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1CC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C1=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]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC3=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N2

Standard InChI:  InChI=1S/C131H206N34O37S6/c1-17-65(10)76-50-95(171)68(13)140-108(180)79(29-24-44-137-131(135)136)146-112(184)82(48-72-32-36-74(169)37-33-72)149-121(193)91-60-207-206-59-90-120(192)148-81(47-62(4)5)114(186)163-104(71(16)168)128(200)142-69(14)105(177)141-70(15)106(178)161-102(66(11)18-2)125(197)139-53-98(174)144-88-57-204-203-56-87(156-123(195)93-30-25-45-164(93)129(76)201)107(179)138-52-97(173)143-80(40-41-99(175)176)110(182)152-85(54-166)116(188)155-92(122(194)160-100(63(6)7)126(198)151-83(49-73-34-38-75(170)39-35-73)115(187)162-103(67(12)19-3)130(202)165-46-26-31-94(165)124(196)157-90)61-208-205-58-89(154-117(189)86(55-167)153-118(88)190)119(191)147-77(27-20-22-42-132)109(181)150-84(51-96(134)172)113(185)145-78(28-21-23-43-133)111(183)159-101(64(8)9)127(199)158-91/h32-39,62-71,76-94,100-104,166-170H,17-31,40-61,132-133H2,1-16H3,(H2,134,172)(H,138,179)(H,139,197)(H,140,180)(H,141,177)(H,142,200)(H,143,173)(H,144,174)(H,145,185)(H,146,184)(H,147,191)(H,148,192)(H,149,193)(H,150,181)(H,151,198)(H,152,182)(H,153,190)(H,154,189)(H,155,188)(H,156,195)(H,157,196)(H,158,199)(H,159,183)(H,160,194)(H,161,178)(H,162,187)(H,163,186)(H,175,176)(H4,135,136,137)/t65-,66-,67-,68-,69-,70-,71-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-/m0/s1

Standard InChI Key:  WMGJCSQRKGZZFY-SSIGYPCASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875958

   ---

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

Calculated Properties

Molecular Weight: 3041.69

Molecular Weight (Monoisotopic): 3039.3607

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. Dang TT, Chan LY, Tombling BJ, Harvey PJ, Gilding EK, Craik DJ..  (2021)  In Planta Discovery and Chemical Synthesis of Bracelet Cystine Knot Peptides from Rinorea bengalensis.,  84  (2.0): [PMID:33570395] [10.1021/acs.jnatprod.0c01065]

Source

Source(1):

• Scientific Literature