ID: ALA5194339

Max Phase: Preclinical

Molecular Formula: C89H162N46O22

Molecular Weight: 2228.58

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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@H](C)O

Standard InChI:  InChI=1S/C89H162N46O22/c1-43(91)69(144)125-49(21-12-34-113-84(98)99)74(149)128-48(19-7-10-31-110-59(139)40-56(67(95)143)123-58(138)27-5-4-9-32-111-81(156)64-62(140)63(141)82(157-64)135-42-121-61-65(93)119-41-120-68(61)135)72(147)127-47(18-6-8-30-90)73(148)133-55(28-29-57(92)137)79(154)134-60(45(3)136)80(155)122-44(2)70(145)126-50(22-13-35-114-85(100)101)75(150)130-52(24-15-37-116-87(104)105)77(152)132-54(26-17-39-118-89(108)109)78(153)131-53(25-16-38-117-88(106)107)76(151)129-51(23-14-36-115-86(102)103)71(146)124-46(66(94)142)20-11-33-112-83(96)97/h41-56,60,62-64,82,136,140-141H,4-40,90-91H2,1-3H3,(H2,92,137)(H2,94,142)(H2,95,143)(H,110,139)(H,111,156)(H,122,155)(H,123,138)(H,124,146)(H,125,144)(H,126,145)(H,127,147)(H,128,149)(H,129,151)(H,130,150)(H,131,153)(H,132,152)(H,133,148)(H,134,154)(H2,93,119,120)(H4,96,97,112)(H4,98,99,113)(H4,100,101,114)(H4,102,103,115)(H4,104,105,116)(H4,106,107,117)(H4,108,109,118)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,60-,62-,63+,64-,82+/m0/s1

Standard InChI Key:  MJVXYAATASWDDD-MDMMGAIVSA-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: 2228.58

Molecular Weight (Monoisotopic): 2227.2972

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