ID: ALA4243912

Max Phase: Preclinical

Molecular Formula: C37H53Cl4NO7

Molecular Weight: 765.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Cl)Cl)c2c(O)cc(cc2O)[C@@H]1O

Standard InChI:  InChI=1S/C37H53Cl4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1

Standard InChI Key:  LOIXDLJXZACZEY-PLKRWIMUSA-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: 765.64

Molecular Weight (Monoisotopic): 763.2576

AlogP: 10.90

#Rotatable Bonds: 9

Polar Surface Area: 153.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.31

CX Basic pKa:

CX LogP: 10.64

CX LogD: 10.63

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: 1.23

References

1. May DS, Chen WL, Lantvit DD, Zhang X, Krunic A, Burdette JE, Eustaquio A, Orjala J..  (2017)  Merocyclophanes C and D from the Cultured Freshwater Cyanobacterium Nostoc sp. (UIC 10110).,  80  (4): [PMID:28252962] [10.1021/acs.jnatprod.6b01175]

Source

Source(1):

• Scientific Literature