ID: ALA3600969

Max Phase: Preclinical

Molecular Formula: C45H71N11O17

Molecular Weight: 1038.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCNC(=O)[C@H](CC(=O)O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C45H71N11O17/c1-2-3-4-5-6-7-8-9-10-11-16-49-39(66)30(21-38(64)65)51-32(23-57)43(70)53-27(17-25-12-14-26(59)15-13-25)41(68)54-28(18-34(46)60)40(67)50-22-37(63)52-29(19-35(47)61)42(69)56-33(24-58)44(71)55-31(45(72)73)20-36(48)62/h12-15,27-33,51,57-59H,2-11,16-24H2,1H3,(H2,46,60)(H2,47,61)(H2,48,62)(H,49,66)(H,50,67)(H,52,63)(H,53,70)(H,54,68)(H,55,71)(H,56,69)(H,64,65)(H,72,73)/t27-,28-,29+,30+,31+,32-,33+/m1/s1

Standard InChI Key:  LYIVAGZTKDASCE-YGRYCGGZSA-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: 1038.12

Molecular Weight (Monoisotopic): 1037.5029

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Konno H, Abumi K, Sasaki Y, Yano S, Nosaka K..  (2015)  Structure activity relationship study of burkholdine analogues toward simple antifungal agents.,  25  (16): [PMID:26077490] [10.1016/j.bmcl.2015.05.088]

Source

Source(1):

• Scientific Literature