(S)-1-((11bS,12S,14aR)-13-methoxy-2,3,5,6,11b,12-hexahydro-1H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]cyclopenta[b]pyrrolo[1,2-a]azepin-12-yl)4-methyl 2-methylsuccinate

ID: ALA5268511

Chembl Id: CHEMBL5268511

Max Phase: Preclinical

Molecular Formula: C24H29NO7

Molecular Weight: 443.50

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H](C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4

Standard InChI:  InChI=1S/C24H29NO7/c1-14(9-20(26)29-3)23(27)32-22-19(28-2)12-24-6-4-7-25(24)8-5-15-10-17-18(31-13-30-17)11-16(15)21(22)24/h10-12,14,21-22H,4-9,13H2,1-3H3/t14-,21+,22+,24-/m0/s1

Standard InChI Key:  IKUUNWYBSKSARU-ORMZAIONSA-N

Alternative Forms

1. Parent:

   

   ALA5268511

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.50

Molecular Weight (Monoisotopic): 443.1944

AlogP: 2.54

#Rotatable Bonds: 5

Polar Surface Area: 83.53

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.42

CX LogP: 2.04

CX LogD: 0.03

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: 1.98

References

1. Yang Y, Yu Q, Hu L, Dai B, Qi R, Chang Y, Zhang Q, Zhang Z, Li Y, Zhang X..  (2022)  Enantioselective semisynthesis of novel cephalotaxine esters with potent antineoplastic activities against leukemia.,  244  [PMID:36242991] [10.1016/j.ejmech.2022.114731]

Source

Source(1):

• Scientific Literature