ID: ALA499526

Max Phase: Preclinical

Molecular Formula: C41H68N6O11

Molecular Weight: 821.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(O)CCCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C41H68N6O11/c1-8-9-10-11-12-13-14-16-30(49)17-15-18-33(51)46-35(28(7)48)40(56)44-26(5)37(53)42-25(4)36(52)43-27(6)38(54)45-32(23-29-19-21-31(50)22-20-29)39(55)47-34(24(2)3)41(57)58/h19-22,24-28,30,32,34-35,48-50H,8-18,23H2,1-7H3,(H,42,53)(H,43,52)(H,44,56)(H,45,54)(H,46,51)(H,47,55)(H,57,58)/t25-,26+,27-,28+,30?,32+,34-,35-/m0/s1

Standard InChI Key:  YWMNSSYALLPGHZ-GRUXDLDZSA-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: 821.03

Molecular Weight (Monoisotopic): 820.4946

AlogP: 1.70

#Rotatable Bonds: 28

Polar Surface Area: 272.59

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa:

CX LogP: 2.37

CX LogD: -0.86

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: 0.35

References

1. Koehn FE, Kirsch DR, Feng X, Janso J, Young M..  (2008)  A cell wall-active lipopeptide from the fungus Pochonia bulbillosa.,  71  (12): [PMID:19053516] [10.1021/np800341u]

Source

Source(1):

• Scientific Literature