ID: ALA5199572

Max Phase: Preclinical

Molecular Formula: C60H100IN23O19

Molecular Weight: 1574.51

Representations

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)O

Standard InChI:  InChI=1S/C60H100IN23O19/c1-28(63)49(93)79-34(15-11-23-72-59(66)67)52(96)80-33(14-7-10-21-70-39(87)25-37(58(101)102)77-38(86)17-5-4-9-22-71-56(100)45-43(90)44(91)57(103-45)84-26-31(61)41-46(64)74-27-75-48(41)84)51(95)81-35(16-12-24-73-60(68)69)53(97)82-36(18-19-40(88)89)54(98)83-42(30(3)85)55(99)76-29(2)50(94)78-32(47(65)92)13-6-8-20-62/h26-30,32-37,42-45,57,85,90-91H,4-25,62-63H2,1-3H3,(H2,65,92)(H,70,87)(H,71,100)(H,76,99)(H,77,86)(H,78,94)(H,79,93)(H,80,96)(H,81,95)(H,82,97)(H,83,98)(H,88,89)(H,101,102)(H2,64,74,75)(H4,66,67,72)(H4,68,69,73)/t28-,29-,30-,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/m0/s1

Standard InChI Key:  VLQCYJWETPLOAT-YHLDCJFRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1574.51

Molecular Weight (Monoisotopic): 1573.6611

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. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H..  (2021)  Recent advances in development of hetero-bivalent kinase inhibitors.,  216  [PMID:33730624] [10.1016/j.ejmech.2021.113318]

Source

Source(1):

• Scientific Literature