(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-{3',5'-dibromo-4'-methoxy-[1,1'-biphenyl]-4-yl}propanamido]-5-carbamimidamido-N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]pentanamide

ID: ALA5265842

Chembl Id: CHEMBL5265842

Max Phase: Preclinical

Molecular Formula: C37H48Br4N10O5

Molecular Weight: 1032.47

Names and Identifiers

Canonical SMILES:  COc1c(Br)cc(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(-c3cc(Br)c(OC)c(Br)c3)cc2)NC(=O)[C@@H](N)CCCNC(=N)N)cc1Br

Standard InChI:  InChI=1S/C37H48Br4N10O5/c1-55-31-24(38)15-21(16-25(31)39)11-14-47-34(53)29(6-4-13-49-37(45)46)50-35(54)30(51-33(52)28(42)5-3-12-48-36(43)44)17-20-7-9-22(10-8-20)23-18-26(40)32(56-2)27(41)19-23/h7-10,15-16,18-19,28-30H,3-6,11-14,17,42H2,1-2H3,(H,47,53)(H,50,54)(H,51,52)(H4,43,44,48)(H4,45,46,49)/t28-,29-,30-/m0/s1

Standard InChI Key:  YGENTKCRSKKUGX-DTXPUJKBSA-N

Alternative Forms

1. Parent:

   

   ALA5265842

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1032.47

Molecular Weight (Monoisotopic): 1028.0543

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Craig AJ, Ermolovich Y, Cameron A, Rodler A, Wang H, Hawkes JA, Hubert M, Björkling F, Molchanova N, Brimble MA, Moodie LWK, Svenson J..  (2023)  Antimicrobial Peptides Incorporating Halogenated Marine-Derived Amino Acid Substituents.,  14  (6): [PMID:37312845] [10.1021/acsmedchemlett.3c00093]

Source

Source(1):

• Scientific Literature