ID: ALA4469794

Max Phase: Preclinical

Molecular Formula: C188H272N40O40S

Molecular Weight: 3764.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C188H272N40O40S/c1-104(2)90-131(156(195)236)216-169(248)134(93-107(7)8)221-176(255)148(109(11)12)224-174(253)138(102-269-140-97-144(233)228(178(140)257)89-51-25-38-74-145(234)266-152(149(116-60-32-22-33-61-116)225-159(238)117-62-34-23-35-63-117)181(261)265-139-99-188(262)155(267-180(260)119-64-36-24-37-65-119)153-186(18,141(231)98-142-187(153,103-263-142)268-112(15)230)154(235)151(264-111(14)229)146(110(139)13)185(188,16)17)222-167(246)126(70-43-49-85-193)209-160(239)122(66-39-45-81-189)211-168(247)133(92-106(5)6)217-164(243)124(68-41-47-83-191)208-163(242)128(72-52-87-201-182(196)197)213-171(250)136(95-114-56-28-20-29-57-114)220-172(251)137(96-115-58-30-21-31-59-115)219-165(244)125(69-42-48-84-192)207-161(240)123(67-40-46-82-190)212-170(249)135(94-113-54-26-19-27-55-113)218-166(245)129(73-53-88-202-183(198)199)210-162(241)127(71-44-50-86-194)214-175(254)147(108(9)10)223-173(252)132(91-105(3)4)206-143(232)80-79-130(179(258)259)215-158(237)118-75-77-120(78-76-118)203-100-121-101-204-157-150(205-121)177(256)227-184(200)226-157/h19-24,26-37,54-65,75-78,101,104-109,122-142,147-149,151-153,155,203,231,262H,25,38-53,66-74,79-100,102-103,189-194H2,1-18H3,(H2,195,236)(H,206,232)(H,207,240)(H,208,242)(H,209,239)(H,210,241)(H,211,247)(H,212,249)(H,213,250)(H,214,254)(H,215,237)(H,216,248)(H,217,243)(H,218,245)(H,219,244)(H,220,251)(H,221,255)(H,222,246)(H,223,252)(H,224,253)(H,225,238)(H,258,259)(H4,196,197,201)(H4,198,199,202)(H3,200,204,226,227,256)/t122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140?,141-,142+,147-,148-,149-,151+,152+,153-,155-,186+,187-,188+/m0/s1

Standard InChI Key:  DAAVNUFLGLBZAG-FLEUDODYSA-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: 3764.55

Molecular Weight (Monoisotopic): 3762.0200

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. Dai Y, Cai X, Bi X, Liu C, Yue N, Zhu Y, Zhou J, Fu M, Huang W, Qian H..  (2019)  Synthesis and anti-cancer evaluation of folic acid-peptide- paclitaxel conjugates for addressing drug resistance.,  171  [PMID:30913525] [10.1016/j.ejmech.2019.03.031]

Source

Source(1):

• Scientific Literature