ID: ALA448094

Max Phase: Preclinical

Molecular Formula: C42H69N11O12

Molecular Weight: 920.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H]1COCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ncc[nH]2)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C42H69N11O12/c1-24(2)12-10-8-6-5-7-9-11-13-35(58)53-37(26(4)54)42(64)47-21-36(59)48-25(3)38(60)52-30-22-65-23-31(55)27(14-16-32(43)56)49-39(61)28(15-17-33(44)57)50-40(62)29(51-41(30)63)20-34-45-18-19-46-34/h18-19,24-30,37,54H,5-17,20-23H2,1-4H3,(H2,43,56)(H2,44,57)(H,45,46)(H,47,64)(H,48,59)(H,49,61)(H,50,62)(H,51,63)(H,52,60)(H,53,58)/t25-,26+,27-,28-,29-,30-,37-/m0/s1

Standard InChI Key:  XFMZOMIXLZCGAO-VUICESKMSA-N

Molecule Features

Natural Product: Yes

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: 920.08

Molecular Weight (Monoisotopic): 919.5127

AlogP: -2.32

#Rotatable Bonds: 26

Polar Surface Area: 365.09

Molecular Species: NEUTRAL

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.41

CX Basic pKa: 6.51

CX LogP: -3.32

CX LogD: -3.37

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: -0.02

References

1. Hathout Y, Ho YP, Ryzhov V, Demirev P, Fenselau C..  (2000)  Kurstakins: a new class of lipopeptides isolated from Bacillus thuringiensis.,  63  (11): [PMID:11087590] [10.1021/np000169q]

Source

Source(1):

• Scientific Literature