ID: ALA4747384

Max Phase: Preclinical

Molecular Formula: C37H57N5O7S

Molecular Weight: 715.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C37H57N5O7S/c1-9-49-31(35-39-28(22-50-35)33(43)38-27(19-24(4)37(46)47)20-26-15-11-10-12-16-26)21-30(23(2)3)42(7)36(45)32(25(5)48-8)40-34(44)29-17-13-14-18-41(29)6/h10-12,15-16,22-25,27,29-32H,9,13-14,17-21H2,1-8H3,(H,38,43)(H,40,44)(H,46,47)/t24-,25-,27+,29+,30+,31+,32-/m0/s1

Standard InChI Key:  JRFWMCCLKVDIJW-BWFKFWHESA-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: 715.96

Molecular Weight (Monoisotopic): 715.3979

AlogP: 4.55

#Rotatable Bonds: 19

Polar Surface Area: 150.40

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.21

CX Basic pKa: 6.97

CX LogP: 1.67

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.19

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