(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(4R,7S,10S,16S,19S,22S,25R)-25-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-10,22-bis(3-guanidinopropyl)-16,19-bis(hydroxymethyl)-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoic acid

ID: ALA4450578

PubChem CID: 155521092

Max Phase: Preclinical

Molecular Formula: C139H229N55O43S2

Molecular Weight: 3422.84

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]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)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/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)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)176-120(226)90(58-196)187-117(223)84(51-69-29-35-72(202)36-30-69)180-111(217)80(24-14-46-164-136(151)152)173-108(214)77(21-11-43-161-133(145)146)171-107(213)76(20-10-42-160-132(143)144)172-109(215)78(22-12-44-162-134(147)148)175-119(225)88(55-99(208)209)181-116(222)86(53-71-33-39-74(204)40-34-71)182-125(231)96-28-18-50-194(96)129(235)93(61-199)188-113(219)82(26-16-48-166-138(155)156)178-123(229)94-62-238-239-63-95(190-126(232)100(140)67(6)200)124(230)177-81(25-15-47-165-137(153)154)112(218)186-91(59-197)121(227)185-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-85(118(224)189-94)52-70-31-37-73(203)38-32-70/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,177,230)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,223)(H,188,219)(H,189,224)(H,190,232)(H,191,228)(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:  OSLQJEOTXSNYSW-VLSRZGDXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4450578

   ---

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: ┄

#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