(4S)-5-[[(1S,2S)-1-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-5-amino-1-[[(1S,2R)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoylpentyl]carbamoyl]pentyl]carbamoyl]-3-methylbutyl]carbamoyl]-3-oxopropyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-3-methylbutyl]carbamoyl]-2-hydroxypropyl]carbamoyl]pentyl]amino]-1-benzyl-2-oxoethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxoethyl]carbamoyl]-4-guanidinobutyl]carbamoyl]-3-oxopropyl]carbamoyl]-2-methylbutyl]carbamoyl]pentyl]carbamoyl]-2-methylbutyl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

ID: ALA4582477

Chembl Id: CHEMBL4582477

PubChem CID: 155562031

Max Phase: Preclinical

Molecular Formula: C107H182N32O24

Molecular Weight: 2300.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C107H182N32O24/c1-10-61(7)86(138-97(154)76(41-42-85(144)145)124-90(147)68(114)52-65-37-39-67(141)40-38-65)104(161)130-74(35-20-26-48-113)95(152)137-87(62(8)11-2)105(162)136-82(56-84(116)143)102(159)129-75(36-27-49-121-107(118)119)94(151)133-80(54-66-57-120-58-122-66)101(158)132-79(53-64-28-13-12-14-29-64)100(157)128-73(34-19-25-47-112)96(153)139-88(63(9)140)106(163)135-78(51-60(5)6)99(156)127-71(32-17-23-45-110)92(149)125-72(33-18-24-46-111)93(150)134-81(55-83(115)142)103(160)131-77(50-59(3)4)98(155)126-70(31-16-22-44-109)91(148)123-69(89(117)146)30-15-21-43-108/h12-14,28-29,37-40,57-63,68-82,86-88,140-141H,10-11,15-27,30-36,41-56,108-114H2,1-9H3,(H2,115,142)(H2,116,143)(H2,117,146)(H,120,122)(H,123,148)(H,124,147)(H,125,149)(H,126,155)(H,127,156)(H,128,157)(H,129,159)(H,130,161)(H,131,160)(H,132,158)(H,133,151)(H,134,150)(H,135,163)(H,136,162)(H,137,152)(H,138,154)(H,139,153)(H,144,145)(H4,118,119,121)/t61-,62-,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1

Standard InChI Key:  WKXBSXDVFOXULW-XABTXBPESA-N

Alternative Forms

1. Parent:

   

   ALA4582477

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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: 2300.83

Molecular Weight (Monoisotopic): 2299.4005

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 C, Zhu C, Ren B, Yin X, Shim SH, Gao Y, Zhu J, Zhao P, Liu C, Yu R, Xia X, Zhang L..  (2019)  Two optimized antimicrobial peptides with therapeutic potential for clinical antibiotic-resistant Staphylococcus aureus.,  183  [PMID:31520928] [10.1016/j.ejmech.2019.111686]

Source

Source(1):

• Scientific Literature