ID: ALA3616935

Max Phase: Preclinical

Molecular Formula: C48H83N13O9

Molecular Weight: 986.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)CCC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C48H83N13O9/c1-7-30(6)13-14-40(62)54-32(15-20-49)42(64)58-36-19-24-53-41(63)37(25-28(2)3)59-44(66)34(17-22-51)55-43(65)33(16-21-50)57-48(70)39(27-31-11-9-8-10-12-31)61-47(69)38(26-29(4)5)60-45(67)35(18-23-52)56-46(36)68/h8-12,28-30,32-39H,7,13-27,49-52H2,1-6H3,(H,53,63)(H,54,62)(H,55,65)(H,56,68)(H,57,70)(H,58,64)(H,59,66)(H,60,67)(H,61,69)/t30?,32-,33+,34+,35+,36+,37+,38+,39-/m1/s1

Standard InChI Key:  WLGYJRVNVOHNEN-LSPXZINZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 986.27

Molecular Weight (Monoisotopic): 985.6437

AlogP: -2.06

#Rotatable Bonds: 21

Polar Surface Area: 365.98

Molecular Species: BASE

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 10.15

CX LogP: -3.46

CX LogD: -11.83

Aromatic Rings: 1

Heavy Atoms: 70

QED Weighted: 0.06

Np Likeness Score: 0.48

References

1. De Zoysa GH, Cameron AJ, Hegde VV, Raghothama S, Sarojini V..  (2015)  Antimicrobial peptides with potential for biofilm eradication: synthesis and structure activity relationship studies of battacin peptides.,  58  (2): [PMID:25495219] [10.1021/jm501084q]

Source

Source(1):

• Scientific Literature