(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S)-2-((S)-2-((S)-1-((2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,33R)-32-amino-5,14,26-tris(3-guanidinopropyl)-1,33-dihydroxy-11-(4-hydroxybenzyl)-20,23-bis(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-decaazatetratriacontanecarbonyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-29-sec-butyl-35-(carboxymethyl)-5,8,11,14,23,26-hexakis(3-guanidinopropyl)-17-(4-hydroxybenzyl)-32-((R)-1-hydroxyethyl)-20,41-bis(hydroxymethyl)-38,45-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazahexatetracontane-1,44-dicarboxylic acid

ID: ALA4460411

Chembl Id: CHEMBL4460411

PubChem CID: 155528101

Max Phase: Preclinical

Molecular Formula: C139H231N55O43

Molecular Weight: 3360.72

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](CO)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](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C139H231N55O43/c1-10-65(4)102(127(233)193-103(70(9)201)128(234)185-89(56-98(206)207)118(224)170-67(6)106(212)186-94(62-198)124(230)191-101(64(2)3)130(236)237)192-116(222)85(29-19-51-167-139(157)158)178-112(218)83(27-17-49-165-137(153)154)180-122(228)92(60-196)189-120(226)87(54-72-33-39-75(203)40-34-72)182-113(219)84(28-18-50-166-138(155)156)177-110(216)81(25-15-47-163-135(149)150)175-109(215)80(24-14-46-162-134(147)148)176-111(217)82(26-16-48-164-136(151)152)179-121(227)90(57-99(208)209)183-119(225)88(55-73-35-41-76(204)42-36-73)184-125(231)96-30-20-52-194(96)129(235)95(63-199)190-115(221)79(23-13-45-161-133(145)146)174-104(210)66(5)169-117(223)86(53-71-31-37-74(202)38-32-71)181-108(214)77(21-11-43-159-131(141)142)172-97(205)58-168-107(213)91(59-195)187-123(229)93(61-197)188-114(220)78(22-12-44-160-132(143)144)173-105(211)68(7)171-126(232)100(140)69(8)200/h31-42,64-70,77-96,100-103,195-204H,10-30,43-63,140H2,1-9H3,(H,168,213)(H,169,223)(H,170,224)(H,171,232)(H,172,205)(H,173,211)(H,174,210)(H,175,215)(H,176,217)(H,177,216)(H,178,218)(H,179,227)(H,180,228)(H,181,214)(H,182,219)(H,183,225)(H,184,231)(H,185,234)(H,186,212)(H,187,229)(H,188,220)(H,189,226)(H,190,221)(H,191,230)(H,192,222)(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-,69+,70+,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:  UFUXIPADWDHAOE-JHKJEGEHSA-N

Alternative Forms

1. Parent:

   

   ALA4460411

   ---

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: 3360.72

Molecular Weight (Monoisotopic): 3358.7580

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. 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