ID: ALA66563

Max Phase: Preclinical

Molecular Formula: C41H50N4O14S

Molecular Weight: 854.93

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](N2CCOCC2)C(O)[C@H](C)O1

Standard InChI:  InChI=1S/C41H50N4O14S/c1-20-35(49)23(44-11-13-57-14-12-44)15-30(58-20)59-25-18-41(55,27(19-46)42-43-28(47)9-4-3-5-10-45-29(48)16-26(60)40(45)54)17-22-32(25)39(53)34-33(37(22)51)36(50)21-7-6-8-24(56-2)31(21)38(34)52/h6-8,20,23,25-26,30,35,46,49,51,53,55,60H,3-5,9-19H2,1-2H3,(H,43,47)/b42-27+/t20-,23-,25-,26?,30?,35?,41-/m0/s1

Standard InChI Key:  NEWWMXZEOQVLFK-OVHXRXSPSA-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: 854.93

Molecular Weight (Monoisotopic): 854.3044

AlogP: 0.90

#Rotatable Bonds: 13

Polar Surface Area: 254.29

Molecular Species: NEUTRAL

HBA: 17

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.18

CX Basic pKa: 6.55

CX LogP: 2.04

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: 0.61

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