ID: ALA503540

Max Phase: Preclinical

Molecular Formula: C37H47Cl2N7O12

Molecular Weight: 852.73

Molecule Type: Small molecule

Representations

Synonyms (1): Kutzneride 9
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC[C@@H]1NC(=O)[C@@H]2CCC=NN2C(=O)[C@H](C(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/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21-,25+,26-,27+,34-,37+/m0/s1

Standard InChI Key:  IURQCOHKGOZHQD-DGKNJCPKSA-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: 852.73

Molecular Weight (Monoisotopic): 851.2660

AlogP: 0.22

#Rotatable Bonds: 6

Polar Surface Area: 265.60

Molecular Species: ACID

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.62

CX Basic pKa: 1.48

CX LogP: -0.55

CX LogD: -3.89

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.19

Np Likeness Score: 1.06

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