(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(6-bromo-1H-indol-3-yl)propanamido]-5-carbamimidamido-N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]pentanamide

ID: ALA5275696

Chembl Id: CHEMBL5275696

Max Phase: Preclinical

Molecular Formula: C32H44Br3N11O4

Molecular Weight: 886.49

Names and Identifiers

Canonical SMILES:  COc1c(Br)cc(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC(=O)[C@@H](N)CCCNC(=N)N)cc1Br

Standard InChI:  InChI=1S/C32H44Br3N11O4/c1-50-27-21(34)12-17(13-22(27)35)8-11-41-29(48)24(5-3-10-43-32(39)40)45-30(49)26(46-28(47)23(36)4-2-9-42-31(37)38)14-18-16-44-25-15-19(33)6-7-20(18)25/h6-7,12-13,15-16,23-24,26,44H,2-5,8-11,14,36H2,1H3,(H,41,48)(H,45,49)(H,46,47)(H4,37,38,42)(H4,39,40,43)/t23-,24-,26-/m0/s1

Standard InChI Key:  XDAUFCCSUJEZCI-GNKBHMEESA-N

Alternative Forms

1. Parent:

   

   ALA5275696

   ---

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: 886.49

Molecular Weight (Monoisotopic): 883.1128

AlogP: 2.19

#Rotatable Bonds: 19

Polar Surface Area: 262.14

Molecular Species: BASE

HBA: 7

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 12.16

CX LogP: 1.29

CX LogD: -3.48

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 0.16

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