ID: ALA4247706

Max Phase: Preclinical

Molecular Formula: C36H56O4

Molecular Weight: 552.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(O)c2)[C@@H](CCCC)CCCCC[C@@H](C)c2cc(O)c1c(O)c2

Standard InChI:  InChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1

Standard InChI Key:  PHTDAEUHHMVZMQ-VIJSPRBVSA-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: 552.84

Molecular Weight (Monoisotopic): 552.4179

AlogP: 10.88

#Rotatable Bonds: 6

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.53

CX Basic pKa:

CX LogP: 12.12

CX LogD: 12.12

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: 0.56

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