ID: ALA4168535

Max Phase: Preclinical

Molecular Formula: C85H132N26O26S

Molecular Weight: 1966.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CNCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C85H132N26O26S/c1-40(69(121)103-56(19-14-32-94-83(89)90)73(125)105-54(18-10-13-31-93-7)74(126)108-59(39-112)77(129)109-66(43(4)113)78(130)97-37-63(119)96-38-64(120)102-53(16-8-11-29-86)71(123)99-42(3)81(133)134)98-79(131)67(44(5)114)110-76(128)58(27-28-62(88)118)106-72(124)55(17-9-12-30-87)107-80(132)68(45(6)115)111-75(127)57(20-15-33-95-84(91)92)104-70(122)41(2)100-85(138)101-46-21-24-49(52(34-46)82(135)136)65-50-25-22-47(116)35-60(50)137-61-36-48(117)23-26-51(61)65/h21-26,34-36,40-45,53-60,66-68,93,112-117H,8-20,27-33,37-39,86-87H2,1-7H3,(H2,88,118)(H,96,119)(H,97,130)(H,98,131)(H,99,123)(H,102,120)(H,103,121)(H,104,122)(H,105,125)(H,106,124)(H,107,132)(H,108,126)(H,109,129)(H,110,128)(H,111,127)(H,133,134)(H,135,136)(H4,89,90,94)(H4,91,92,95)(H2,100,101,138)/t40-,41-,42-,43+,44+,45+,53-,54-,55-,56-,57-,58-,59-,60?,66-,67-,68-/m0/s1

Standard InChI Key:  ZVOPFMUFRSCEPA-PTJCNLTQSA-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: 1966.21

Molecular Weight (Monoisotopic): 1964.9527

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. Teske KA, Hadden MK..  (2017)  Methyllysine binding domains: Structural insight and small molecule probe development.,  136  [PMID:28478342] [10.1016/j.ejmech.2017.04.047]

Source

Source(1):

• Scientific Literature