ID: ALA3593389

Max Phase: Preclinical

Molecular Formula: C128H197N37O52S4

Molecular Weight: 3214.46

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C128H197N37O52S4/c1-53(2)93(158-101(190)62(130)38-89(180)181)120(209)152-75(48-168)125(214)163-34-18-25-80(163)118(207)155-77-50-219-218-49-76(113(202)147-69(41-90(182)183)107(196)139-57(8)100(189)150-74(47-167)112(201)141-63(24-17-33-135-128(133)134)102(191)136-45-86(175)157-96(58(9)169)121(210)149-72(40-84(132)173)124(213)165-36-20-27-82(165)127(216)217)153-109(198)68(39-83(131)172)145-111(200)71(43-92(186)187)148-117(206)81-26-19-35-164(81)126(215)95(55(5)6)160-116(205)79-52-221-220-51-78(154-108(197)67(144-114(77)203)37-61-21-13-12-14-22-61)115(204)159-94(54(3)4)119(208)143-65(28-30-87(176)177)104(193)146-70(42-91(184)185)110(199)142-66(29-31-88(178)179)106(195)162-97(59(10)170)122(211)151-73(46-166)103(192)137-44-85(174)138-56(7)99(188)140-64(23-15-16-32-129)105(194)161-98(60(11)171)123(212)156-79/h12-14,21-22,53-60,62-82,93-98,166-171H,15-20,23-52,129-130H2,1-11H3,(H2,131,172)(H2,132,173)(H,136,191)(H,137,192)(H,138,174)(H,139,196)(H,140,188)(H,141,201)(H,142,199)(H,143,208)(H,144,203)(H,145,200)(H,146,193)(H,147,202)(H,148,206)(H,149,210)(H,150,189)(H,151,211)(H,152,209)(H,153,198)(H,154,197)(H,155,207)(H,156,212)(H,157,175)(H,158,190)(H,159,204)(H,160,205)(H,161,194)(H,162,195)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,216,217)(H4,133,134,135)/t56-,57-,58+,59+,60+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,93-,94-,95-,96-,97-,98-/m0/s1

Standard InChI Key:  NRBNVTVGRIWEML-VWSXISMISA-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: 3214.46

Molecular Weight (Monoisotopic): 3212.2791

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. Carstens BB, Rosengren KJ, Gunasekera S, Schempp S, Bohlin L, Dahlström M, Clark RJ, Göransson U..  (2015)  Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti.,  78  (8): [PMID:26222779] [10.1021/acs.jnatprod.5b00210]

Source

Source(1):

• Scientific Literature