ID: ALA444986

Max Phase: Preclinical

Molecular Formula: C36H47Cl2N7O12

Molecular Weight: 840.71

Molecule Type: Small molecule

Representations

Synonyms (1): Kutzneride 5
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC[C@@H]1NC(=O)[C@@H]2CCCNN2C(=O)[C@H](C(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@H](O)CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C36H47Cl2N7O12/c1-15(2)26-32(53)45-19(6-5-11-39-45)29(50)40-18(14-56-4)28(49)41-25(21(46)12-22(47)48)31(52)44-20(30(51)43-27(33(54)57-26)35(3)9-10-35)13-36(55)16-7-8-17(37)23(38)24(16)42-34(36)44/h7-8,15,18-21,25-27,34,39,42,46,55H,5-6,9-14H2,1-4H3,(H,40,50)(H,41,49)(H,43,51)(H,47,48)/t18-,19-,20-,21+,25+,26-,27-,34-,36+/m0/s1

Standard InChI Key:  NIODADNQNLLDEA-MPWFALQJSA-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: 840.71

Molecular Weight (Monoisotopic): 839.2660

AlogP: -0.65

#Rotatable Bonds: 7

Polar Surface Area: 265.27

Molecular Species: ACID

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.53

CX Basic pKa: 4.34

CX LogP: -2.09

CX LogD: -4.31

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.16

Np Likeness Score: 1.31

References

1. Pohanka A, Menkis A, Levenfors J, Broberg A..  (2006)  Low-abundance kutznerides from Kutzneria sp. 744.,  69  (12): [PMID:17190458] [10.1021/np0604331]

Source

Source(1):

• Scientific Literature