ID: ALA2407511

Max Phase: Preclinical

Molecular Formula: C32H45N11O14

Molecular Weight: 807.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C32H45N11O14/c33-22(47)8-17-27(52)36-6-5-25(50)39-20(12-44)31(56)40-16(7-14-1-3-15(46)4-2-14)29(54)41-18(9-23(34)48)28(53)37-11-26(51)38-19(10-24(35)49)30(55)43-21(13-45)32(57)42-17/h1-4,16-21,44-46H,5-13H2,(H2,33,47)(H2,34,48)(H2,35,49)(H,36,52)(H,37,53)(H,38,51)(H,39,50)(H,40,56)(H,41,54)(H,42,57)(H,43,55)/t16-,17-,18+,19-,20+,21-/m0/s1

Standard InChI Key:  KGKPLPURVZACOG-QKKHWQHCSA-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: 807.77

Molecular Weight (Monoisotopic): 807.3147

AlogP: -8.91

#Rotatable Bonds: 10

Polar Surface Area: 422.76

Molecular Species: BASE

HBA: 14

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.49

CX Basic pKa: 19.69

CX LogP: -10.28

CX LogD: -10.28

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: 0.76

References

1. Konno H, Otsuki Y, Matsuzaki K, Nosaka K..  (2013)  Synthesis and antifungal activities of cyclic octa-lipopeptide burkholdine analogues.,  23  (14): [PMID:23769641] [10.1016/j.bmcl.2013.04.091]

Source

Source(1):

• Scientific Literature