(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-phenylethyl)pentanamide

ID: ALA5273884

Chembl Id: CHEMBL5273884

Max Phase: Preclinical

Molecular Formula: C36H48Br2N10O4

Molecular Weight: 844.65

Names and Identifiers

Canonical SMILES:  COc1c(Br)cc(-c2ccc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)cc2)cc1Br

Standard InChI:  InChI=1S/C36H48Br2N10O4/c1-52-31-26(37)20-25(21-27(31)38)24-13-11-23(12-14-24)19-30(48-32(49)28(39)9-5-16-45-35(40)41)34(51)47-29(10-6-17-46-36(42)43)33(50)44-18-15-22-7-3-2-4-8-22/h2-4,7-8,11-14,20-21,28-30H,5-6,9-10,15-19,39H2,1H3,(H,44,50)(H,47,51)(H,48,49)(H4,40,41,45)(H4,42,43,46)/t28-,29-,30-/m0/s1

Standard InChI Key:  TYWZMPRXZLBODS-DTXPUJKBSA-N

Alternative Forms

1. Parent:

   

   ALA5273884

   ---

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: 844.65

Molecular Weight (Monoisotopic): 842.2227

AlogP: 2.61

#Rotatable Bonds: 20

Polar Surface Area: 246.35

Molecular Species: BASE

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.64

CX Basic pKa: 12.19

CX LogP: 2.07

CX LogD: -2.70

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: 0.08

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