N-((4S,7S,10R,13S,16S,19S,22S,28S,31S,34R,37S,40S,43S,46R,49S,52S,55S)-52-((1H-indol-3-yl)methyl)-59-amino-31-(4-aminobutyl)-40-benzyl-13,28,37,49-tetra-sec-butyl-4-carbamoyl-16,43-diisobutyl-7,19-diisopropyl-10,34,46-tris(mercaptomethyl)-2,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecaazanonapentacontan-55-yl)stearamide

ID: ALA4750714

PubChem CID: 162651127

Max Phase: Preclinical

Molecular Formula: C116H198N22O19S3

Molecular Weight: 2301.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C116H198N22O19S3/c1-21-26-27-28-29-30-31-32-33-34-35-36-37-38-42-55-92(139)123-82(53-45-47-56-117)102(143)128-88(62-79-63-120-81-52-44-43-51-80(79)81)107(148)138-99(76(19)25-5)115(156)131-90(66-159)109(150)126-85(59-69(8)9)104(145)127-87(61-78-49-40-39-41-50-78)106(147)137-98(75(18)24-4)114(155)130-89(65-158)108(149)124-83(54-46-48-57-118)103(144)135-96(73(16)22-2)111(152)121-64-93(140)122-77(20)101(142)133-94(71(12)13)113(154)129-86(60-70(10)11)105(146)136-97(74(17)23-3)116(157)132-91(67-160)110(151)134-95(72(14)15)112(153)125-84(100(119)141)58-68(6)7/h39-41,43-44,49-52,63,68-77,82-91,94-99,120,158-160H,21-38,42,45-48,53-62,64-67,117-118H2,1-20H3,(H2,119,141)(H,121,152)(H,122,140)(H,123,139)(H,124,149)(H,125,153)(H,126,150)(H,127,145)(H,128,143)(H,129,154)(H,130,155)(H,131,156)(H,132,157)(H,133,142)(H,134,151)(H,135,144)(H,136,146)(H,137,147)(H,138,148)/t73-,74-,75-,76-,77-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,94-,95-,96-,97-,98-,99-/m0/s1

Standard InChI Key:  NWXOYTTXJSLUBW-XNGNZPCXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4750714

   ---

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: 2301.20

Molecular Weight (Monoisotopic): 2299.4366

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. Song J,Huang S,Ma P,Zhang B,Jia B,Zhang W.  (2020)  Improving NK1R-targeted gene delivery of stearyl-antimicrobial peptide CAMEL by conjugating it with substance P.,  30  (16): [PMID:32631551] [10.1016/j.bmcl.2020.127353]

Source

Source(1):

• Scientific Literature