N-Benzyl-aclacinomycin A

ID: ALA4279999

PubChem CID: 145982147

Max Phase: Preclinical

Molecular Formula: C49H60NO15+

Molecular Weight: 903.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([N+](C)(C)Cc3ccccc3)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC

Standard InChI:  InChI=1S/C49H59NO15/c1-8-49(58)22-35(40-29(42(49)48(57)59-7)19-30-41(45(40)56)44(55)39-28(43(30)54)15-12-16-33(39)52)63-37-20-31(50(5,6)23-27-13-10-9-11-14-27)46(25(3)61-37)65-38-21-34(53)47(26(4)62-38)64-36-18-17-32(51)24(2)60-36/h9-16,19,24-26,31,34-38,42,46-47,53,58H,8,17-18,20-23H2,1-7H3,(H-,52,55,56)/p+1/t24-,25-,26-,31-,34-,35-,36-,37-,38-,42-,46-,47+,49+/m0/s1

Standard InChI Key:  INSBWMVLALUTDB-JJTCJBGYSA-O

Molfile:  

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M  CHG  1  37   1
M  END

Alternative Forms

1. Parent:

   

   ALA4279999

   ---

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

Calculated Properties

Molecular Weight: 903.01

Molecular Weight (Monoisotopic): 902.3957

AlogP: 4.87

#Rotatable Bonds: 11

Polar Surface Area: 213.81

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.53

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.12

Np Likeness Score: 1.30

References

1. Wang J, Yao X, Huang J..  (2017)  New tricks for human farnesyltransferase inhibitor: cancer and beyond.,  8  (5): [PMID:30108801] [10.1039/C7MD00030H]

Source

Source(1):

• Scientific Literature