ID: ALA2407508

Max Phase: Preclinical

Molecular Formula: C45H70N12O15

Molecular Weight: 1019.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)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)N1

Standard InChI:  InChI=1S/C45H70N12O15/c1-2-3-4-5-6-7-8-9-10-11-16-49-39(66)31-21-37(64)52-32(23-58)44(71)53-27(17-25-12-14-26(60)15-13-25)41(68)54-28(18-34(46)61)40(67)50-22-38(65)51-29(19-35(47)62)42(69)57-33(24-59)45(72)55-30(20-36(48)63)43(70)56-31/h12-15,27-33,58-60H,2-11,16-24H2,1H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,49,66)(H,50,67)(H,51,65)(H,52,64)(H,53,71)(H,54,68)(H,55,72)(H,56,70)(H,57,69)/t27-,28-,29+,30+,31+,32-,33+/m1/s1

Standard InChI Key:  MASOKCCEVQELSY-YGRYCGGZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1019.12

Molecular Weight (Monoisotopic): 1018.5084

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, 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]

2. 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