ID: ALA3222140

Max Phase: Preclinical

Molecular Formula: C40H64N12O16S2

Molecular Weight: 1033.15

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C40H64N12O16S2/c1-17(2)9-22-38(66)45-19(5)34(62)49-24(11-31(57)58)35(63)43-14-30(56)48-26(33(42)61)15-69-70-16-27(46-20(6)53)36(64)44-13-29(55)47-21(7-8-28(41)54)37(65)50-23(10-18(3)4)39(67)52-25(12-32(59)60)40(68)51-22/h17-19,21-27H,7-16H2,1-6H3,(H2,41,54)(H2,42,61)(H,43,63)(H,44,64)(H,45,66)(H,46,53)(H,47,55)(H,48,56)(H,49,62)(H,50,65)(H,51,68)(H,52,67)(H,57,58)(H,59,60)/t19-,21-,22-,23-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  CJGCLILUEYOGAO-FNRPHRCSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1033.15

Molecular Weight (Monoisotopic): 1032.4005

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Yap JL, Chauhan J, Jung K, Chen L, Prochownik EV, Fletcher S.  (2012)  Small-molecule inhibitors of dimeric transcription factors: Antagonism of proteinprotein and proteinDNA interactions,  3  (5): [10.1039/C2MD00289B]

2. Ye N, Ding Y, Wild C, Shen Q, Zhou J..  (2014)  Small molecule inhibitors targeting activator protein 1 (AP-1).,  57  (16): [PMID:24831826] [10.1021/jm5004733]

Source

Source(1):

• Scientific Literature