(3S,6S,9S,12S,18S)-9-((1H-imidazol-5-yl)methyl)-1-((1R,4S,7R,8S,11R,14S,17R,20S)-14-((1H-imidazol-5-yl)methyl)-7-((3S,6S,9S,12S,15S)-1-((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-hexaazacyclodocosan-3-yl)-3-(2-amino-2-oxoethyl)-15-(4-aminobutyl)-6-sec-butyl-9-isopropyl-12-(2-(methylthio)ethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecanamido)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosan-17-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: ALA4436162

Chembl Id: CHEMBL4436162

PubChem CID: 155511711

Max Phase: Preclinical

Molecular Formula: C154H250N44O39S7

Molecular Weight: 3566.43

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]1CS[C@@H](C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CS[C@@H](C)[C@H](NC(=O)[C@@H]5CSC[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)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)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)N3)[C@@H](C)CC)C(C)C)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C154H250N44O39S7/c1-28-75(14)112(159)144(226)173-89(32-5)127(209)185-101-63-240-64-102(186-132(214)96(53-72(8)9)180-124(206)81(20)169-148(230)115(76(15)29-2)193-141(101)223)142(224)197-121-86(25)244-66-103(171-111(203)61-163-143(225)107-43-39-49-198(107)153(121)235)137(219)175-91(41-34-37-47-156)129(211)195-118-83(22)241-65-104(172-110(202)60-162-126(208)92(44-50-238-26)176-131(213)95(52-71(6)7)179-122(204)79(18)167-109(201)59-164-145(118)227)138(220)182-99(56-108(158)200)135(217)191-117(78(17)31-4)150(232)190-114(74(12)13)147(229)177-93(45-51-239-27)128(210)174-90(40-33-36-46-155)130(212)196-119-84(23)243-68-106-139(221)181-97(54-87-57-160-69-165-87)133(215)187-105(67-242-85(24)120(152(234)188-106)194-125(207)82(21)170-151(119)233)140(222)184-100(62-199)136(218)192-116(77(16)30-3)149(231)183-98(55-88-58-161-70-166-88)134(216)189-113(73(10)11)146(228)168-80(19)123(205)178-94(154(236)237)42-35-38-48-157/h32,57-58,69-79,82-86,90-107,112-121,199H,19-20,28-31,33-56,59-68,155-157,159H2,1-18,21-27H3,(H2,158,200)(H,160,165)(H,161,166)(H,162,208)(H,163,225)(H,164,227)(H,167,201)(H,168,228)(H,169,230)(H,170,233)(H,171,203)(H,172,202)(H,173,226)(H,174,210)(H,175,219)(H,176,213)(H,177,229)(H,178,205)(H,179,204)(H,180,206)(H,181,221)(H,182,220)(H,183,231)(H,184,222)(H,185,209)(H,186,214)(H,187,215)(H,188,234)(H,189,216)(H,190,232)(H,191,217)(H,192,218)(H,193,223)(H,194,207)(H,195,211)(H,196,212)(H,197,224)(H,236,237)/b89-32-/t75-,76-,77-,78-,79-,82-,83-,84-,85-,86-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1

Standard InChI Key:  UBGQKVSEJLCTRB-WNQVXCOFSA-N

Alternative Forms

1. Parent:

   

   ALA4436162

   ---

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: 3566.43

Molecular Weight (Monoisotopic): 3563.6977

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, Reiners J, Lagedroste M, Smits SHJ..  (2019)  Influence of nisin hinge-region variants on lantibiotic immunity and resistance proteins.,  27  (17): [PMID:31331652] [10.1016/j.bmc.2019.07.014]

Source

Source(1):

• Scientific Literature