(3S,6S,9S,12S,18S,24S)-24-((S)-2-((S)-1-((S)-1-((S)-2-((S)-1-((S)-2-((2S,5S,8S,11S,14S,17S,23S,26S,29S,32R,35S,38S)-35-((1H-imidazol-5-yl)methyl)-2-((1H-indol-3-yl)methyl)-1-amino-17-(2-amino-2-oxoethyl)-5,11-bis(4-aminobutyl)-26-benzyl-8-sec-butyl-14,23-bis(3-guanidinopropyl)-29-isopropyl-32-(mercaptomethyl)-40-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazahentetracontan-38-ylcarbamoyl)pyrrolidin-1-yl)-5-amino-1,5-dioxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-4-amino-1,4-dioxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-3-((R)-2-((2S,3R)-2-((2S,3R)-2-amino-3-hydroxybutanamido)-3-hydroxybutanamido)-3-mercaptopropanamido)-12-(hydroxymethyl)-6,9-diisobutyl-18-isopropyl-26-methyl-4,7,10,13,16,19,22-heptaoxo-5,8,11,14,17,20,23-heptaazaheptacosan-1-oic acid

ID: ALA3098340

PubChem CID: 76328171

Max Phase: Preclinical

Molecular Formula: C150H243N45O38S2

Molecular Weight: 3349.00

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C150H243N45O38S2/c1-19-80(16)120(144(229)175-89(38-25-27-47-151)126(211)177-93(122(157)207)59-84-64-165-87-37-24-23-36-86(84)87)191-127(212)90(39-26-28-48-152)173-125(210)91(41-30-50-164-150(160)161)174-133(218)99(61-110(154)200)170-112(202)66-166-123(208)88(40-29-49-163-149(158)159)172-131(216)97(58-83-34-21-20-22-35-83)184-143(228)118(78(12)13)189-137(222)105(71-235)186-132(217)98(60-85-65-162-72-169-85)180-129(214)96(56-75(6)7)182-139(224)106-42-31-51-193(106)146(231)92(45-46-109(153)199)176-138(223)108-44-33-53-195(108)148(233)119(79(14)15)190-135(220)100(62-111(155)201)183-140(225)107-43-32-52-194(107)147(232)102(57-76(8)9)171-113(203)67-168-142(227)117(77(10)11)188-114(204)68-167-124(209)103(69-196)185-130(215)95(55-74(4)5)178-128(213)94(54-73(2)3)179-134(219)101(63-115(205)206)181-136(221)104(70-234)187-145(230)121(82(18)198)192-141(226)116(156)81(17)197/h20-24,34-37,64-65,72-82,88-108,116-121,165,196-198,234-235H,19,25-33,38-63,66-71,151-152,156H2,1-18H3,(H2,153,199)(H2,154,200)(H2,155,201)(H2,157,207)(H,162,169)(H,166,208)(H,167,209)(H,168,227)(H,170,202)(H,171,203)(H,172,216)(H,173,210)(H,174,218)(H,175,229)(H,176,223)(H,177,211)(H,178,213)(H,179,219)(H,180,214)(H,181,221)(H,182,224)(H,183,225)(H,184,228)(H,185,215)(H,186,217)(H,187,230)(H,188,204)(H,189,222)(H,190,220)(H,191,212)(H,192,226)(H,205,206)(H4,158,159,163)(H4,160,161,164)/t80-,81+,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-,117-,118-,119-,120-,121-/m0/s1

Standard InChI Key:  NILOEDPDPSTTGC-ZEOXHZEWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3098340

   H-Thr-Thr-Cys-Asp-Leu-Leu-Ser-Gly-Val-Gly-Leu-Pro-Asn-Val-Pro-Gln-Pro-Leu-His-Cys-Val-Phe-Arg-Gly-Asn-Arg-Lys-Ile-Lys-Trp-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3349.00

Molecular Weight (Monoisotopic): 3346.7907

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. Faccone D, Veliz O, Corso A, Noguera M, Martínez M, Payes C, Semorile L, Maffía PC..  (2014)  Antimicrobial activity of de novo designed cationic peptides against multi-resistant clinical isolates.,  71  [PMID:24269514] [10.1016/j.ejmech.2013.10.065]

Source

Source(1):

• Scientific Literature