ID: ALA4211582

Max Phase: Preclinical

Molecular Formula: C86H99N17O16S3

Molecular Weight: 1723.04

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CSSCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C86H99N17O16S3/c1-49(104)75-82(115)100-68(41-52-21-9-4-10-22-52)83(116)103(47-72(88)107)37-38-121-122-48-69(81(114)98-66(40-51-19-7-3-8-20-51)79(112)99-67(42-53-46-93-62-24-12-11-23-57(53)62)80(113)96-63(77(110)102-75)25-13-14-34-87)101-76(109)64(26-15-35-91-85(89)90)97-78(111)65(39-50-17-5-2-6-18-50)95-73(108)27-16-36-92-86(120)94-54-28-31-58(61(43-54)84(117)118)74-59-32-29-55(105)44-70(59)119-71-45-56(106)30-33-60(71)74/h2-12,17-24,28-33,43-46,49,63-69,75,93,104-105H,13-16,25-27,34-42,47-48,87H2,1H3,(H2,88,107)(H,95,108)(H,96,113)(H,97,111)(H,98,114)(H,99,112)(H,100,115)(H,101,109)(H,102,110)(H,117,118)(H4,89,90,91)(H2,92,94,120)/t49-,63+,64+,65-,66+,67-,68+,69+,75+/m1/s1

Standard InChI Key:  QVESYXSSUDWUGO-LHPUUBQNSA-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: 1723.04

Molecular Weight (Monoisotopic): 1721.6618

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. Ragozin E, Hesin A, Bazylevich A, Tuchinsky H, Bovina A, Shekhter Zahavi T, Oron-Herman M, Kostenich G, Firer MA, Rubinek T, Wolf I, Luboshits G, Sherman MY, Gellerman G..  (2018)  New somatostatin-drug conjugates for effective targeting pancreatic cancer.,  26  (13): [PMID:30017114] [10.1016/j.bmc.2018.06.032]

Source

Source(1):

• Scientific Literature