ID: ALA5201475

Max Phase: Preclinical

Molecular Formula: C40H43N3O10S

Molecular Weight: 757.86

Representations

Canonical SMILES:  COc1cc2c(cc1O)CCC[C@]21SC2C3=C(C4OCOC4=C(C)C3OC(C)=O)[C@@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H]([C@H]21)N3C

Standard InChI:  InChI=1S/C40H43N3O10S/c1-17-10-21-11-23-24(14-41)43-25-15-50-39(47)40(9-7-8-20-12-26(45)27(48-5)13-22(20)40)54-38(32(43)31(42(23)4)28(21)33(46)34(17)49-6)30-29(25)37-36(51-16-52-37)18(2)35(30)53-19(3)44/h10,12-13,23-25,31-32,35,37-38,45-46H,7-9,11,15-16H2,1-6H3/t23-,24-,25+,31+,32+,35?,37?,38?,40-/m0/s1

Standard InChI Key:  GCKADCHHHHAWEV-JXYNDGDBSA-N

Molecule Features

Natural Product: No

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: 757.86

Molecular Weight (Monoisotopic): 757.2669

AlogP: 4.06

#Rotatable Bonds: 3

Polar Surface Area: 160.25

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.15

CX Basic pKa: 5.71

CX LogP: 3.75

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.34

Np Likeness Score: 1.49

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