(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-2-(2-amino-2-oxoethyl)-32-((3S,6S,12S,15S,18S,21S,24S,27S)-18-(2-amino-2-oxoethyl)-6,27-bis(3-amino-3-oxopropyl)-3-sec-butyl-1-((S)-1-((2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32S)-32,35-diamino-5-(2-amino-2-oxoethyl)-11-(2-carboxyethyl)-17-(carboxymethyl)-20-(4-hydroxybenzyl)-26-((R)-1-hydroxyethyl)-23-(hydroxymethyl)-29-isobutyl-8-isopropyl-14-(mercaptomethyl)-2-methyl-4,7,10,13,16,19,22,25,28,31,35-undecaoxo-3,6,9,12,15,18,21,24,27,30-decaazapentatriacontane)pyrrolidin-2-yl)-15-(3-guanidinopropyl)-12-(hydroxymethyl)-21,24-diisobutyl-1,4,7,10,13,16,19,22,25,28-decaoxo-2,5,8,11,14,17,20,23,26,29-decaazahentriacontanamido)-8-(3-amino-3-oxopropyl)-29-(2-carboxyethyl)-11-(carboxymethyl)-20-(3-guanidinopropyl)-14,23,26-triisobutyl-5-isopropyl-17-methyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazapentatriacontane-1,35-dioic acid

ID: ALA4555830

Chembl Id: CHEMBL4555830

PubChem CID: 155556715

Max Phase: Preclinical

Molecular Formula: C156H256N46O55S

Molecular Weight: 3688.10

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C156H256N46O55S/c1-22-75(18)122(200-148(250)105-28-25-49-202(105)153(255)77(20)174-134(236)97(57-110(162)211)194-149(251)120(73(14)15)198-133(235)89(39-46-117(220)221)182-147(249)104(66-258)197-143(245)100(61-119(224)225)193-140(242)96(56-79-29-31-80(206)32-30-79)190-146(248)103(65-204)196-152(254)123(78(21)205)201-144(246)95(55-72(12)13)185-125(227)81(157)33-40-106(158)207)151(253)183-85(35-42-108(160)209)127(229)172-63-114(215)176-102(64-203)145(247)178-83(27-24-48-170-156(167)168)129(231)191-98(58-111(163)212)141(243)189-94(54-71(10)11)139(241)188-92(52-69(6)7)136(238)179-84(34-41-107(159)208)126(228)171-62-113(214)175-86(37-44-115(216)217)130(232)180-88(38-45-116(218)219)131(233)186-93(53-70(8)9)138(240)187-91(51-68(4)5)135(237)177-82(26-23-47-169-155(165)166)128(230)173-76(19)124(226)184-90(50-67(2)3)137(239)192-99(60-118(222)223)142(244)181-87(36-43-109(161)210)132(234)199-121(74(16)17)150(252)195-101(154(256)257)59-112(164)213/h29-32,67-78,81-105,120-123,203-206,258H,22-28,33-66,157H2,1-21H3,(H2,158,207)(H2,159,208)(H2,160,209)(H2,161,210)(H2,162,211)(H2,163,212)(H2,164,213)(H,171,228)(H,172,229)(H,173,230)(H,174,236)(H,175,214)(H,176,215)(H,177,237)(H,178,247)(H,179,238)(H,180,232)(H,181,244)(H,182,249)(H,183,253)(H,184,226)(H,185,227)(H,186,233)(H,187,240)(H,188,241)(H,189,243)(H,190,248)(H,191,231)(H,192,239)(H,193,242)(H,194,251)(H,195,252)(H,196,254)(H,197,245)(H,198,235)(H,199,234)(H,200,250)(H,201,246)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,256,257)(H4,165,166,169)(H4,167,168,170)/t75-,76-,77-,78+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,120-,121-,122-,123-/m0/s1

Standard InChI Key:  DPGAKWHNEOFPPO-MSBFPDAASA-N

Alternative Forms

1. Parent:

   

   ALA4555830

   ---

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: 3688.10

Molecular Weight (Monoisotopic): 3685.8370

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. Li J, Xi W, Li X, Sun H, Li Y..  (2019)  Advances in inhibition of protein-protein interactions targeting hypoxia-inducible factor-1 for cancer therapy.,  27  (7): [PMID:30819620] [10.1016/j.bmc.2019.01.042]

Source

Source(1):

• Scientific Literature