ID: ALA4177398

Max Phase: Preclinical

Molecular Formula: C41H65N5O8

Molecular Weight: 756.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CC[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC

Standard InChI:  InChI=1S/C41H65N5O8/c1-13-19-30(42-39(49)35(26(3)4)44(7)8)40(50)45(9)36(27(5)14-2)33(52-10)25-34(47)46-23-18-22-32(46)37(53-11)28(6)38(48)43-31(41(51)54-12)24-29-20-16-15-17-21-29/h1,15-17,20-21,26-28,30-33,35-37H,14,18-19,22-25H2,2-12H3,(H,42,49)(H,43,48)/t27-,28+,30-,31-,32-,33+,35-,36-,37+/m0/s1

Standard InChI Key:  WSMOWWVWMCOJJZ-KFXXZZRKSA-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: 756.00

Molecular Weight (Monoisotopic): 755.4833

AlogP: 2.90

#Rotatable Bonds: 21

Polar Surface Area: 146.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.04

CX Basic pKa: 8.03

CX LogP: 3.51

CX LogD: 2.79

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: 0.51

References

1. Dugal-Tessier J, Barnscher SD, Kanai A, Mendelsohn BA..  (2017)  Synthesis and Evaluation of Dolastatin 10 Analogues Containing Heteroatoms on the Amino Acid Side Chains.,  80  (9): [PMID:28885014] [10.1021/acs.jnatprod.7b00359]

Source

Source(1):

• Scientific Literature