ID: ALA4173783

Max Phase: Preclinical

Molecular Formula: C36H62N6O7

Molecular Weight: 690.93

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)NCCc1ccccn1)OC)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C

Standard InChI:  InChI=1S/C36H62N6O7/c1-11-24(4)32(41(8)36(47)27(22-43)39-35(46)31(23(2)3)40(6)7)29(48-9)21-30(44)42-20-14-16-28(42)33(49-10)25(5)34(45)38-19-17-26-15-12-13-18-37-26/h12-13,15,18,23-25,27-29,31-33,43H,11,14,16-17,19-22H2,1-10H3,(H,38,45)(H,39,46)/t24-,25+,27-,28-,29+,31-,32-,33+/m0/s1

Standard InChI Key:  MEEREHLKZYEGOP-BZXSYZDRSA-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: 690.93

Molecular Weight (Monoisotopic): 690.4680

AlogP: 1.72

#Rotatable Bonds: 20

Polar Surface Area: 153.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.30

CX Basic pKa: 8.03

CX LogP: 1.28

CX LogD: 0.55

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.19

Np Likeness Score: 0.38

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