ID: ALA307556

Max Phase: Preclinical

Molecular Formula: C46H58N4O17S

Molecular Weight: 971.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CC(S)C1=O)C[C@@H]3OC1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)C(O)[C@H](C)O1

Standard InChI:  InChI=1S/C46H58N4O17S/c1-22-40(56)27(47-15-8-7-14-34(65-23(2)52)66-24(3)53)17-35(64-22)67-29-20-46(62,31(21-51)48-49-32(54)13-6-5-9-16-50-33(55)18-30(68)45(50)61)19-26-37(29)44(60)39-38(42(26)58)41(57)25-11-10-12-28(63-4)36(25)43(39)59/h10-12,22,27,29-30,34-35,40,47,51,56,58,60,62,68H,5-9,13-21H2,1-4H3,(H,49,54)/b48-31+/t22-,27-,29-,30?,35?,40?,46-/m0/s1

Standard InChI Key:  MCVDBGGGGUXTTK-HIVVXXOCSA-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: 971.05

Molecular Weight (Monoisotopic): 970.3518

AlogP: 1.78

#Rotatable Bonds: 20

Polar Surface Area: 306.45

Molecular Species: BASE

HBA: 20

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.17

CX Basic pKa: 10.31

CX LogP: 1.56

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.01

Np Likeness Score: 0.81

References

1. King HD, Staab AJ, Pham-Kaplita K, Yurgaitis D, Firestone RA, Lasch SJ, Trail PA..  (2003)  BR96 conjugates of highly potent anthracyclines.,  13  (13): [PMID:12798317] [10.1016/s0960-894x(03)00375-5]

2. King HD, Staab AJ, Pham-Kaplita K, Yurgaitis D, Firestone RA, Lasch SJ, Trail PA..  (2003)  BR96 conjugates of highly potent anthracyclines.,  13  (13): [PMID:12798317] [10.1016/s0960-894x(03)00375-5]

Source

Source(1):

• Scientific Literature