ID: ALA4547955

Max Phase: Preclinical

Molecular Formula: C54H75N11O14S

Molecular Weight: 1134.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C54H75N11O14S/c1-7-29(3)43(50(74)60-39(54(78)79)23-34-18-13-10-14-19-34)62-48(72)40(27-80)61-51(75)44(30(4)8-2)63-49(73)41-20-15-21-65(41)53(77)38(22-33-16-11-9-12-17-33)59-46(70)36(24-35-26-55-28-56-35)58-52(76)45(31(5)66)64-47(71)37(25-42(68)69)57-32(6)67/h9-14,16-19,26,28-31,36-41,43-45,66,80H,7-8,15,20-25,27H2,1-6H3,(H,55,56)(H,57,67)(H,58,76)(H,59,70)(H,60,74)(H,61,75)(H,62,72)(H,63,73)(H,64,71)(H,68,69)(H,78,79)/t29-,30-,31+,36-,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1

Standard InChI Key:  BTTXODLFOFZQCD-GHRVFAHSSA-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: 1134.32

Molecular Weight (Monoisotopic): 1133.5216

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.  (2016)  7  (8): [10.1039/C6MD00260A]

Source

Source(1):

• Scientific Literature