ID: ALA4798076

Max Phase: Preclinical

Molecular Formula: C38H57F2N5O6S

Molecular Weight: 749.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCC(F)(F)CN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C38H57F2N5O6S/c1-9-24(5)32(43-34(47)29-16-17-38(39,40)22-44(29)7)36(48)45(8)30(23(3)4)20-31(51-10-2)35-42-28(21-52-35)33(46)41-27(18-25(6)37(49)50)19-26-14-12-11-13-15-26/h11-15,21,23-25,27,29-32H,9-10,16-20,22H2,1-8H3,(H,41,46)(H,43,47)(H,49,50)/t24-,25-,27+,29?,30+,31+,32-/m0/s1

Standard InChI Key:  BYUBLBYXIGTGON-SZWLMQTOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 749.97

Molecular Weight (Monoisotopic): 749.3998

AlogP: 5.81

#Rotatable Bonds: 19

Polar Surface Area: 141.17

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.21

CX Basic pKa: 3.76

CX LogP: 5.14

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.16

Np Likeness Score: -0.01

References

1. Courter JR,Hamilton JZ,Hendrick NR,Zaval M,Waight AB,Lyon RP,Senter PD,Jeffrey SC,Burke PJ.  (2020)  Structure-activity relationships of tubulysin analogues.,  30  (14): [PMID:32527543] [10.1016/j.bmcl.2020.127241]

Source

Source(1):

• Scientific Literature