(2S)-2-[[(3S,6S,9S,12S,15S,21S,24S,27S,30R,35R,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S)-30-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-41,74-bis(carboxymethyl)-6,15,27,50,53,62,65,68,71-nonakis(3-guanidinopropyl)-44-[(1R)-1-hydroxyethyl]-3,9,21,24,56-pentakis(hydroxymethyl)-12,59,77-tris[(4-hydroxyphenyl)methyl]-38-methyl-47-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79-pentacosaoxo-32,33-dithia-1,4,7,10,13,16,19,22,25,28,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-pentacosazabicyclo[78.3.0]trioctacontane-35-carbonyl]amino]-3-methyl-butanoic acid

ID: ALA4554920

Chembl Id: CHEMBL4554920

PubChem CID: 155556155

Max Phase: Preclinical

Molecular Formula: C139H229N55O43S2

Molecular Weight: 3422.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C139H229N55O43S2/c1-8-65(4)102-127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)189-95(124(230)191-101(64(2)3)130(236)237)63-239-238-62-94(190-126(232)100(140)67(6)200)123(229)178-81(25-15-47-165-137(153)154)112(218)185-92(60-198)122(228)184-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-84(51-69-29-35-72(202)36-30-69)117(223)186-91(59-197)121(227)177-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(52-70-31-37-73(203)38-32-70)118(224)187-90(58-196)120(226)176-79(23-13-45-163-135(149)150)110(216)174-83(114(220)192-102)27-17-49-167-139(157)158/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,227)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,228)(H,185,218)(H,186,223)(H,187,224)(H,188,219)(H,189,210)(H,190,232)(H,191,230)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1

Standard InChI Key:  SCLCAVDKGIIDIR-VLSRZGDXSA-N

Alternative Forms

1. Parent:

   

   ALA4554920

   ---

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: 3422.84

Molecular Weight (Monoisotopic): 3420.6865

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S..  (2020)  Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA.,  63  (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409]

Source

Source(1):

• Scientific Literature