ID: ALA4753756

Max Phase: Preclinical

Molecular Formula: C54H78N14O8

Molecular Weight: 1051.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(N[C@H]3CC[C@H](Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C

Standard InChI:  InChI=1S/C54H78N14O8/c1-29(55-9)47(69)65-43(53(3,4)5)51(73)67-21-13-15-39(67)49(71)63-37-23-33-35(25-41(37)75-11)57-27-59-45(33)61-31-17-19-32(20-18-31)62-46-34-24-38(42(76-12)26-36(34)58-28-60-46)64-50(72)40-16-14-22-68(40)52(74)44(54(6,7)8)66-48(70)30(2)56-10/h23-32,39-40,43-44,55-56H,13-22H2,1-12H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,57,59,61)(H,58,60,62)/t29-,30-,31-,32-,39-,40-,43+,44+/m0/s1

Standard InChI Key:  YIZXATJRZDXIBK-ZOGJLHJXSA-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: 1051.31

Molecular Weight (Monoisotopic): 1050.6127

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. Bae I,Kim D,Choi J,Kim J,Kim M,Park B,Kim YH,Ahn YG,Hyung Kim H,Kim DK.  (2021)  Design, synthesis and biological evaluation of new bivalent quinazoline analogues as IAP antagonists.,  34  [PMID:33166687] [10.1016/j.bmcl.2020.127676]

Source

Source(1):

• Scientific Literature