ID: ALA290791

Max Phase: Preclinical

Molecular Formula: C42H53N3O12S

Molecular Weight: 823.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCOCC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C

Standard InChI:  InChI=1S/C42H53N3O12S/c1-19-11-10-12-20(2)40(52)43-31-35(50)28-27(30-38(31)58-41(44-30)45-14-17-54-18-15-45)29-37(24(6)34(28)49)57-42(8,39(29)51)55-16-13-26(53-9)21(3)36(56-25(7)46)23(5)33(48)22(4)32(19)47/h10-13,16,19,21-23,26,32-33,36,47-50H,14-15,17-18H2,1-9H3,(H,43,52)/b11-10+,16-13+,20-12-

Standard InChI Key:  IVTYCSDBEDSPJN-ZJLZLNGLSA-N

Molecule Features

Natural Product: No

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: 823.96

Molecular Weight (Monoisotopic): 823.3350

AlogP: 5.49

#Rotatable Bonds: 3

Polar Surface Area: 206.44

Molecular Species: ACID

HBA: 15

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.45

CX Basic pKa: 2.73

CX LogP: 5.19

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: 1.36

References

1. Cavalleri B, Turconi M, Tamborini G, Occelli E, Cietto G, Pallanza R, Scotti R, Berti M, Romanó G, Parenti F..  (1990)  Synthesis and biological activity of some derivatives of rifamycin P.,  33  (5): [PMID:2329569] [10.1021/jm00167a029]

Source

Source(1):

• Scientific Literature