(3S,6S,9S,12S,18S)-9-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-((3R,6S,9S,12R,13S)-12-((S)-6-amino-2-((S)-2-((S)-4-amino-2-((3R,9S,12S,15S,21R,22S)-21-((S)-6-amino-2-((6R,9S,10R,15aS)-10-((3R,6S,12S,15R)-15-(2-((2S,3S)-2-amino-3-methylpentanamido)but-2-enamido)-12-sec-butyl-6-isobutyl-9-methylene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-carboxamido)-9-methyl-1,4,11-trioxotetradecahydropyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecine-6-carboxamido)hexanamido)-12-isobutyl-15,22-dimethyl-9-(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosane-3-carboxamido)-4-oxobutanamido)-4-(methylthio)butanamido)hexanamido)-6-ethyl-9,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxamido)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl)-18-(4-aminobutyl)-6-sec-butyl-3-(hydroxymethyl)-12-isopropyl-15-methylene-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid

ID: ALA4546299

Chembl Id: CHEMBL4546299

PubChem CID: 155553676

Max Phase: Preclinical

Molecular Formula: C145H234N42O37S6

Molecular Weight: 3350.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CS[C@@H](C)[C@H](NC(=O)[C@@H]4CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H](CC(C)C)C(=O)N4)C(=O)N4CCC[C@H]4C(=O)NCC(=O)N3)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C145H234N42O37S6/c1-24-72(12)108(150)137(215)165-85(28-5)121(199)177-97-62-227-63-98(178-126(204)92(52-70(8)9)172-118(196)78(18)160-140(218)110(73(13)25-2)182-133(97)211)134(212)185-114-81(21)230-65-99(162-107(192)60-154-135(213)102-40-35-48-187(102)144(114)222)130(208)167-87(38-30-33-45-147)123(201)183-112-79(19)228-64-100(163-106(191)59-153-119(197)88(42-49-225-22)168-125(203)91(51-69(6)7)171-115(193)75(15)158-105(190)58-155-138(112)216)131(209)173-94(55-104(149)189)127(205)169-89(43-50-226-23)122(200)166-86(37-29-32-44-146)124(202)184-113-80(20)229-66-101(179-120(198)84(27-4)164-116(194)76(16)161-142(113)220)132(210)175-95(54-83-57-152-68-157-83)143(221)186-47-36-41-103(186)136(214)176-96(61-188)129(207)181-111(74(14)26-3)141(219)174-93(53-82-56-151-67-156-82)128(206)180-109(71(10)11)139(217)159-77(17)117(195)170-90(145(223)224)39-31-34-46-148/h28,56-57,67-76,79-81,84,86-103,108-114,188H,17-18,24-27,29-55,58-66,146-148,150H2,1-16,19-23H3,(H2,149,189)(H,151,156)(H,152,157)(H,153,197)(H,154,213)(H,155,216)(H,158,190)(H,159,217)(H,160,218)(H,161,220)(H,162,192)(H,163,191)(H,164,194)(H,165,215)(H,166,200)(H,167,208)(H,168,203)(H,169,205)(H,170,195)(H,171,193)(H,172,196)(H,173,209)(H,174,219)(H,175,210)(H,176,214)(H,177,199)(H,178,204)(H,179,198)(H,180,206)(H,181,207)(H,182,211)(H,183,201)(H,184,202)(H,185,212)(H,223,224)/b85-28-/t72-,73-,74-,75-,76-,79-,80-,81-,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,108-,109-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  GFVFNFHWDYKALT-GZGMEHAQSA-N

Alternative Forms

1. Parent:

   

   ALA4546299

   ---

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: 3350.13

Molecular Weight (Monoisotopic): 3347.6044

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. Zaschke-Kriesche J, Behrmann LV, Reiners J, Lagedroste M, Gröner Y, Kalscheuer R, Smits SHJ..  (2019)  Bypassing lantibiotic resistance by an effective nisin derivative.,  27  (15): [PMID:31253534] [10.1016/j.bmc.2019.06.031]

Source

Source(1):

• Scientific Literature