1-((S)-2-(2-acetamidoacetamido)-3-phenylpropanamido)-N-(2-(1-((S)-6-amino-1-(1-(2-(1-((S)-1-(1-(2-(1-(2-((S)-6-amino-1-(1-((S)-6-amino-1-((S)-6-amino-1-((S)-6-amino-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxohexan-2-ylcarbamoyl)cyclopentylamino)-1-oxohexan-2-ylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)cyclopentylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-1-oxohexan-2-ylcarbamoyl)cyclopentylamino)-2-oxoethyl)cyclopentanecarboxamide

ID: ALA3823964

PubChem CID: 127051387

Max Phase: Preclinical

Molecular Formula: C108H173N27O21

Molecular Weight: 2185.74

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NCC(=O)NC2(C(=O)N[C@@H](CCCCN)C(=O)NC3(C(=O)NCC(=O)NC4(C(=O)N[C@@H](Cc5ccccc5)C(=O)NC5(C(=O)NCC(=O)NC6(C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NC7(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3)CCCC2)CCCC1

Standard InChI:  InChI=1S/C108H173N27O21/c1-71(136)116-66-82(137)122-80(64-72-34-4-2-5-35-72)93(148)134-104(48-18-19-49-104)97(152)120-69-85(140)130-106(52-22-23-53-106)99(154)127-79(43-13-33-63-114)92(147)132-103(46-16-17-47-103)96(151)119-70-86(141)131-107(54-24-25-55-107)100(155)128-81(65-73-36-6-3-7-37-73)94(149)135-105(50-20-21-51-105)98(153)118-68-84(139)129-102(44-14-15-45-102)95(150)117-67-83(138)121-78(42-12-32-62-113)91(146)133-108(56-26-27-57-108)101(156)126-77(41-11-31-61-112)90(145)125-76(40-10-30-60-111)89(144)124-75(39-9-29-59-110)88(143)123-74(87(115)142)38-8-28-58-109/h2-7,34-37,74-81H,8-33,38-70,109-114H2,1H3,(H2,115,142)(H,116,136)(H,117,150)(H,118,153)(H,119,151)(H,120,152)(H,121,138)(H,122,137)(H,123,143)(H,124,144)(H,125,145)(H,126,156)(H,127,154)(H,128,155)(H,129,139)(H,130,140)(H,131,141)(H,132,147)(H,133,146)(H,134,148)(H,135,149)/t74-,75-,76-,77-,78-,79-,80-,81-/m0/s1

Standard InChI Key:  MEBMFNNXOIBMCP-PEJNINSOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3823964

   ---

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: 2185.74

Molecular Weight (Monoisotopic): 2184.3299

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. Hicks RP..  (2016)  Antibacterial and anticancer activity of a series of novel peptides incorporating cyclic tetra-substituted C(α) amino acids.,  24  (18): [PMID:27387357] [10.1016/j.bmc.2016.06.048]

Source

Source(1):

• Scientific Literature