ID: ALA5270984

Max Phase: Preclinical

Molecular Formula: C31H44BrN11O3

Molecular Weight: 698.67

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2cc(Br)ccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C31H44BrN11O3/c32-21-10-11-22-20(18-41-25(22)17-21)16-26(43-27(44)23(33)8-4-13-39-30(34)35)29(46)42-24(9-5-14-40-31(36)37)28(45)38-15-12-19-6-2-1-3-7-19/h1-3,6-7,10-11,17-18,23-24,26,41H,4-5,8-9,12-16,33H2,(H,38,45)(H,42,46)(H,43,44)(H4,34,35,39)(H4,36,37,40)/t23-,24-,26+/m0/s1

Standard InChI Key:  XMJWFOQCZYZBBB-KYPHJKQUSA-N

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

Properties

Molecular Weight: 698.67

Molecular Weight (Monoisotopic): 697.2812

AlogP: 0.66

#Rotatable Bonds: 18

Polar Surface Area: 252.91

Molecular Species: BASE

HBA: 6

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa: 11.79

CX LogP: -0.11

CX LogD: -4.86

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: 0.04

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