ID: ALA4793061

Max Phase: Preclinical

Molecular Formula: C38H59N5O6S

Molecular Weight: 713.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

Standard InChI:  InChI=1S/C38H59N5O6S/c1-10-25(5)32(41-37(48)38(7)18-15-19-42(38)8)35(45)43(9)30(24(3)4)22-31(49-11-2)34-40-29(23-50-34)33(44)39-28(20-26(6)36(46)47)21-27-16-13-12-14-17-27/h12-14,16-17,23-26,28,30-32H,10-11,15,18-22H2,1-9H3,(H,39,44)(H,41,48)(H,46,47)/t25-,26-,28+,30+,31+,32-,38+/m0/s1

Standard InChI Key:  OBTOXGWANVYYRB-TZIRYIQOSA-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: 713.99

Molecular Weight (Monoisotopic): 713.4186

AlogP: 5.56

#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: 7.49

CX LogP: 2.89

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: 0.05

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