ID: ALA66271

Max Phase: Preclinical

Molecular Formula: C31H35NO12

Molecular Weight: 613.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N2CCOCC2)C(O)[C@H](C)O1

Standard InChI:  InChI=1S/C31H35NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,33,35,37,39-40H,6-13H2,1-2H3/t14-,17-,19-,21?,26?,31-/m0/s1

Standard InChI Key:  SXCIMUIAZXOVIR-CESUQJMHSA-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: 613.62

Molecular Weight (Monoisotopic): 613.2159

AlogP: 0.37

#Rotatable Bonds: 6

Polar Surface Area: 192.52

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.02

CX Basic pKa: 5.85

CX LogP: 2.10

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: 1.37

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]

Source

Source(1):

• Scientific Literature