NA

ID: ALA4277612

Chembl Id: CHEMBL4277612

PubChem CID: 145985385

Max Phase: Preclinical

Molecular Formula: C40H48N6O9S3

Molecular Weight: 853.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@]1(OC(=O)OCCSSCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C

Standard InChI:  InChI=1S/C40H48N6O9S3/c1-5-40(54-38(51)52-15-17-58-57-16-14-41-32(47)13-9-8-12-31-34-29(22-56-31)44-37(50)45-34)27-18-30-33-25(20-46(30)35(48)26(27)21-53-36(40)49)24(19-42-55-39(2,3)4)23-10-6-7-11-28(23)43-33/h6-7,10-11,18-19,29,31,34H,5,8-9,12-17,20-22H2,1-4H3,(H,41,47)(H2,44,45,50)/b42-19+/t29-,31-,34-,40-/m0/s1

Standard InChI Key:  KVNXBNOUUGVGCX-AIWAZMOTSA-N

Alternative Forms

1. Parent:

   

   ALA4277612

   ---

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: 853.06

Molecular Weight (Monoisotopic): 852.2645

AlogP: 5.61

#Rotatable Bonds: 16

Polar Surface Area: 188.54

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.45

CX Basic pKa: 2.16

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: 0.32

References

1. Minenkova O, Vesci L, De Santis R, Santapaola D, Cincinelli R, Musso L, Dallavalle S, Giannini G..  (2018)  Growth inhibition of human ovarian carcinoma by a novel AvidinOX-anchored biotinylated camptothecin derivative.,  28  (20): [PMID:30243588] [10.1016/j.bmcl.2018.09.017]

Source

Source(1):

• Scientific Literature