ID: ALA302317

Max Phase: Preclinical

Molecular Formula: C37H44N4O13S

Molecular Weight: 784.84

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](N)C(O)[C@H](C)O1

Standard InChI:  InChI=1S/C37H44N4O13S/c1-16-31(45)19(38)11-26(53-16)54-21-14-37(51,23(15-42)39-40-24(43)9-4-3-5-10-41-25(44)12-22(55)36(41)50)13-18-28(21)35(49)30-29(33(18)47)32(46)17-7-6-8-20(52-2)27(17)34(30)48/h6-8,16,19,21-22,26,31,42,45,47,49,51,55H,3-5,9-15,38H2,1-2H3,(H,40,43)/b39-23+/t16-,19-,21-,22?,26?,31?,37-/m0/s1

Standard InChI Key:  DPKVNXYCMHKWHC-IEDIORLMSA-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: 784.84

Molecular Weight (Monoisotopic): 784.2626

AlogP: 0.52

#Rotatable Bonds: 12

Polar Surface Area: 267.84

Molecular Species: BASE

HBA: 16

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.16

CX Basic pKa: 9.57

CX LogP: 0.62

CX LogD: 0.20

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.03

Np Likeness Score: 0.84

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