ID: ALA4175495

Max Phase: Preclinical

Molecular Formula: C39H64N8O8

Molecular Weight: 772.99

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C39H64N8O8/c1-12-24(4)34(46(9)38(51)32(26(6)43-44-40)42-37(50)33(23(2)3)45(7)8)30(54-10)22-31(48)47-20-16-19-29(47)35(55-11)25(5)36(49)41-28(39(52)53)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22H2,1-11H3,(H,41,49)(H,42,50)(H,52,53)/t24-,25+,26-,28-,29-,30+,32-,33-,34-,35+/m0/s1

Standard InChI Key:  XAELLNDYTBWRMA-LIQUTSOSSA-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: 772.99

Molecular Weight (Monoisotopic): 772.4847

AlogP: 3.49

#Rotatable Bonds: 22

Polar Surface Area: 206.58

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.71

CX Basic pKa: 8.03

CX LogP: -0.18

CX LogD: 0.48

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: 0.66

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