ID: ALA1090643

Max Phase: Preclinical

Molecular Formula: C43H58N4O11

Molecular Weight: 806.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4cc(c(/C=N/N5CCN([14CH3])CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

Standard InChI:  InChI=1S/C43H58N4O11/c1-22-12-11-13-23(2)42(54)45-31-20-29-33(38(52)30(31)21-44-47-17-15-46(9)16-18-47)34-40(27(6)37(29)51)58-43(8,41(34)53)56-19-14-32(55-10)24(3)39(57-28(7)48)26(5)36(50)25(4)35(22)49/h11-14,19-22,24-26,32,35-36,39,49-52H,15-18H2,1-10H3,(H,45,54)/b12-11+,19-14+,23-13-,44-21+/t22?,24-,25-,26-,32+,35+,36-,39-,43+/m1/s1/i9+2

Standard InChI Key:  PFVADPRLYWBIHL-VQMJXJLGSA-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: 806.95

Molecular Weight (Monoisotopic): 806.4102

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 199.92

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.25

CX Basic pKa: 6.92

CX LogP: 3.32

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.21

Np Likeness Score: 1.71

References

1. Liu L, Xu Y, Shea C, Fowler JS, Hooker JM, Tonge PJ..  (2010)  Radiosynthesis and bioimaging of the tuberculosis chemotherapeutics isoniazid, rifampicin and pyrazinamide in baboons.,  53  (7): [PMID:20205479] [10.1021/jm901858n]

Source

Source(1):

• Scientific Literature