(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S)-44-((S)-2-((S)-1-((2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,33R)-32-amino-5,14,26-tris(3-guanidinopropyl)-33-hydroxy-11-(4-hydroxybenzyl)-2,20,23-tris(hydroxymethyl)-8,29-dimethyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontane)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-17-sec-butyl-11-(carboxymethyl)-20,23,32,35,38,41-hexakis(3-guanidinopropyl)-29-(4-hydroxybenzyl)-14-((R)-1-hydroxyethyl)-2-isopropyl-5,8,26-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaazahexatetracontane-1,46-dioic acid

ID: ALA4463717

Chembl Id: CHEMBL4463717

PubChem CID: 155530109

Max Phase: Preclinical

Molecular Formula: C139H231N55O41

Molecular Weight: 3328.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)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](C)NC(=O)[C@@H](N)[C@@H](C)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](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C139H231N55O41/c1-12-65(4)102(127(231)193-103(72(11)199)128(232)187-91(58-98(204)205)121(225)170-66(5)104(208)169-70(9)108(212)191-101(64(2)3)130(234)235)192-118(222)87(31-21-53-167-139(157)158)181-111(215)80(24-14-46-160-132(143)144)175-105(209)67(6)172-120(224)89(56-74-35-41-77(201)42-36-74)184-115(219)86(30-20-52-166-138(155)156)180-113(217)84(28-18-50-164-136(151)152)178-112(216)83(27-17-49-163-135(149)150)179-114(218)85(29-19-51-165-137(153)154)182-123(227)92(59-99(206)207)185-122(226)90(57-75-37-43-78(202)44-38-75)186-125(229)96-32-22-54-194(96)129(233)95(63-197)190-117(221)82(26-16-48-162-134(147)148)177-106(210)68(7)171-119(223)88(55-73-33-39-76(200)40-34-73)183-110(214)79(23-13-45-159-131(141)142)174-97(203)60-168-109(213)93(61-195)188-124(228)94(62-196)189-116(220)81(25-15-47-161-133(145)146)176-107(211)69(8)173-126(230)100(140)71(10)198/h33-44,64-72,79-96,100-103,195-202H,12-32,45-63,140H2,1-11H3,(H,168,213)(H,169,208)(H,170,225)(H,171,223)(H,172,224)(H,173,230)(H,174,203)(H,175,209)(H,176,211)(H,177,210)(H,178,216)(H,179,218)(H,180,217)(H,181,215)(H,182,227)(H,183,214)(H,184,219)(H,185,226)(H,186,229)(H,187,232)(H,188,228)(H,189,220)(H,190,221)(H,191,212)(H,192,222)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(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-,69-,70-,71+,72+,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:  ZKPUTHBHOBZXEJ-NIDCDYNGSA-N

Alternative Forms

1. Parent:

   

   ALA4463717

   ---

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: 3328.72

Molecular Weight (Monoisotopic): 3326.7682

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

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