(R,1Z,6E)-7-chloro-1-((S)-2-((S,2Z,4Z,6E)-8-((S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)-6-methylnona-2,4,6-trienamido)-3,3-dimethylbutanamido)octa-1,6-dien-4-yl carbamate

ID: ALA5272831

Max Phase: Preclinical

Molecular Formula: C31H44ClN3O7

Molecular Weight: 606.16

Names and Identifiers

Canonical SMILES:  COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O

Standard InChI:  InChI=1S/C31H44ClN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,23+,24-,27+/m0/s1

Standard InChI Key:  KRJDJEJEUDVRKZ-HUSNLYBVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5272831

   ---

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: 606.16

Molecular Weight (Monoisotopic): 605.2868

AlogP: 5.07

#Rotatable Bonds: 14

Polar Surface Area: 146.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.17

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: 1.59

References

1. Ren X, Xie X, Chen B, Liu L, Jiang C, Qian Q..  (2021)  Marine Natural Products: A Potential Source of Anti-hepatocellular Carcinoma Drugs.,  64  (12.0): [PMID:34128674] [10.1021/acs.jmedchem.0c02026]

Source

Source(1):

• Scientific Literature