ID: ALA4216556

Max Phase: Preclinical

Molecular Formula: C91H97N15O16S3

Molecular Weight: 1753.07

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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](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/C91H97N15O16S3/c1-52(107)81-88(118)103-74(42-55-22-9-4-10-23-55)89(119)106(50-78(93)110)38-39-124-125-51-75(104-83(113)70(40-53-18-5-2-6-19-53)98-79(111)29-17-37-94-91(123)97-58-30-33-63(66(45-58)90(120)121)80-64-34-31-59(108)46-76(64)122-77-47-60(109)32-35-65(77)80)87(117)100-71(41-54-20-7-3-8-21-54)84(114)101-73(44-57-49-96-68-27-14-12-25-62(57)68)86(116)102-72(43-56-48-95-67-26-13-11-24-61(56)67)85(115)99-69(82(112)105-81)28-15-16-36-92/h2-14,18-27,30-35,45-49,52,69-75,81,95-96,107-108H,15-17,28-29,36-44,50-51,92H2,1H3,(H2,93,110)(H,98,111)(H,99,115)(H,100,117)(H,101,114)(H,102,116)(H,103,118)(H,104,113)(H,105,112)(H,120,121)(H2,94,97,123)/t52-,69+,70-,71+,72+,73-,74+,75+,81+/m1/s1

Standard InChI Key:  ZYQBYLWPWPUCOK-UCDSCSKHSA-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: 1753.07

Molecular Weight (Monoisotopic): 1751.6400

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