ID: ALA2442251

Max Phase: Preclinical

Molecular Formula: C128H202N42O43S

Molecular Weight: 3049.34

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C128H202N42O43S/c1-12-60(6)100(170-115(203)79(35-42-97(183)184)159-107(195)71(21-15-44-142-125(134)135)152-102(190)62(8)150-116(204)85(52-66-56-146-70-20-14-13-19-68(66)70)167-114(202)76(32-38-91(132)174)158-110(198)77(33-40-95(179)180)155-105(193)69(129)29-39-94(177)178)123(211)147-57-93(176)148-61(7)101(189)153-74(30-36-89(130)172)112(200)164-82(49-58(2)3)118(206)157-73(23-17-46-144-127(138)139)108(196)156-72(22-16-45-143-126(136)137)109(197)161-80(43-48-214-11)106(194)149-64(10)104(192)163-87(54-98(185)186)121(209)169-88(55-99(187)188)122(210)165-83(50-59(4)5)119(207)168-86(53-92(133)175)117(205)151-63(9)103(191)154-75(31-37-90(131)173)113(201)166-84(51-65-25-27-67(171)28-26-65)120(208)160-78(34-41-96(181)182)111(199)162-81(124(212)213)24-18-47-145-128(140)141/h13-14,19-20,25-28,56,58-64,69,71-88,100,146,171H,12,15-18,21-24,29-55,57,129H2,1-11H3,(H2,130,172)(H2,131,173)(H2,132,174)(H2,133,175)(H,147,211)(H,148,176)(H,149,194)(H,150,204)(H,151,205)(H,152,190)(H,153,189)(H,154,191)(H,155,193)(H,156,196)(H,157,206)(H,158,198)(H,159,195)(H,160,208)(H,161,197)(H,162,199)(H,163,192)(H,164,200)(H,165,210)(H,166,201)(H,167,202)(H,168,207)(H,169,209)(H,170,203)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,212,213)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)/t60-,61-,62-,63-,64-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,100-/m0/s1

Standard InChI Key:  VKRGYZZRTOSZRW-ZOUZRHFXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3049.34

Molecular Weight (Monoisotopic): 3047.4632

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. Richard DJ, Lena R, Bannister T, Blake N, Pierceall WE, Carlson NE, Keller CE, Koenig M, He Y, Minond D, Mishra J, Cameron M, Spicer T, Hodder P, Cardone MH..  (2013)  Hydroxyquinoline-derived compounds and analoguing of selective Mcl-1 inhibitors using a functional biomarker.,  21  (21): [PMID:23993674] [10.1016/j.bmc.2013.08.017]

2. Denis C, Sopková-de Oliveira Santos J, Bureau R, Voisin-Chiret AS..  (2020)  Hot-Spots of Mcl-1 Protein.,  63  (3): [PMID:31580668] [10.1021/acs.jmedchem.9b00983]

Source

Source(1):

• Scientific Literature