ID: ALA4581642

Max Phase: Preclinical

Molecular Formula: C112H193N43O18S

Molecular Weight: 2462.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C112H193N43O18S/c1-60(2)52-69(113)88(157)154-85(64(9)10)103(172)146-77(43-29-51-138-112(129)130)92(161)141-75(41-27-49-136-110(125)126)94(163)149-81(56-66-30-16-13-17-31-66)99(168)144-71(37-23-45-132-106(117)118)91(160)140-74(40-26-48-135-109(123)124)95(164)150-83(58-68-34-20-15-21-35-68)101(170)151-82(57-67-32-18-14-19-33-67)100(169)145-72(38-24-46-133-107(119)120)90(159)139-73(39-25-47-134-108(121)122)93(162)148-79(54-62(5)6)97(166)143-70(36-22-44-131-105(115)116)89(158)142-76(42-28-50-137-111(127)128)96(165)153-84(59-174)102(171)155-86(65(11)12)104(173)152-80(55-63(7)8)98(167)147-78(87(114)156)53-61(3)4/h13-21,30-35,60-65,69-86,174H,22-29,36-59,113H2,1-12H3,(H2,114,156)(H,139,159)(H,140,160)(H,141,161)(H,142,158)(H,143,166)(H,144,168)(H,145,169)(H,146,172)(H,147,167)(H,148,162)(H,149,163)(H,150,164)(H,151,170)(H,152,173)(H,153,165)(H,154,157)(H,155,171)(H4,115,116,131)(H4,117,118,132)(H4,119,120,133)(H4,121,122,134)(H4,123,124,135)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

Standard InChI Key:  HTVSQSKKMPWBFM-XVVQGEHBSA-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: 2462.13

Molecular Weight (Monoisotopic): 2460.5229

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