ID: ALA2368638

Max Phase: Preclinical

Molecular Formula: C46H51NO12

Molecular Weight: 809.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](c1ccc(O)cc1)[C@H](CCCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C46H51NO12/c1-5-29(25-11-15-27(49)16-12-25)30(26-13-17-28(50)18-14-26)9-7-19-47-33-20-36(58-23(2)41(33)51)59-35-22-46(56,24(3)48)21-32-38(35)45(55)40-39(43(32)53)42(52)31-8-6-10-34(57-4)37(31)44(40)54/h6,8,10-18,23,29-30,33,35-36,41,47,49-51,53,55-56H,5,7,9,19-22H2,1-4H3/t23-,29-,30+,33-,35-,36-,41+,46-/m0/s1

Standard InChI Key:  RNMSHXSJDVQSJC-AVQGRNLSSA-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: 809.91

Molecular Weight (Monoisotopic): 809.3411

AlogP: 5.83

#Rotatable Bonds: 13

Polar Surface Area: 212.31

Molecular Species: BASE

HBA: 13

HBD: 7

#RO5 Violations: 4

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.01

CX Basic pKa: 9.81

CX LogP: 6.47

CX LogD: 5.97

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.06

Np Likeness Score: 1.21

References

1. Krohn K, Kulikowski K, Leclercq G..  (1989)  Diethylstilbestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors.,  32  (7): [PMID:2738889] [10.1021/jm00127a022]

Source

Source(1):

• Scientific Literature