ID: ALA5172965

Max Phase: Preclinical

Molecular Formula: C26H27N3O8

Molecular Weight: 509.52

Representations

Canonical SMILES:  COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C#N)[C@@H]3C(=O)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C

Standard InChI:  InChI=1S/C26H27N3O8/c1-9-20(31)11-6-12-18-16-17(21(32)10(2)26(37-5)24(16)35)22(33)19(28(18)3)13(7-27)29(12)14(8-30)15(11)23(34)25(9)36-4/h12-14,18-19,30,32,35H,6,8H2,1-5H3/t12-,13-,14-,18-,19+/m0/s1

Standard InChI Key:  ZESCKBPJMPLWEU-PRRIXCOJSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 509.52

Molecular Weight (Monoisotopic): 509.1798

AlogP: 0.66

#Rotatable Bonds: 3

Polar Surface Area: 160.63

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.99

CX Basic pKa: 1.26

CX LogP: 1.44

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: 2.23

References

1. Fang Y, Li H, Ji B, Cheng K, Wu B, Li Z, Zheng C, Hua H, Li D..  (2021)  Renieramycin-type alkaloids from marine-derived organisms: Synthetic chemistry, biological activity and structural modification.,  210  [PMID:33333398] [10.1016/j.ejmech.2020.113092]

Source

Source(1):

• Scientific Literature