ID: ALA5218740

Max Phase: Preclinical

Molecular Formula: C100H131N23O27S4

Molecular Weight: 2215.55

Representations

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C100H131N23O27S4/c1-53(125)84-98(148)122-32-14-25-77(122)97(147)123-45-59(127)40-78(123)95(145)113-69(39-58-44-105-64-22-9-7-20-62(58)64)89(139)116-75(99(149)150)49-154-36-29-81(130)120-51-118-50-119(52-120)80(129)28-35-153-48-74(106-54(2)126)96(146)121-31-13-24-76(121)94(144)112-67(37-56-17-12-16-55-15-4-5-18-60(55)56)87(137)111-71(42-83(133)134)91(141)115-73(47-152-34-27-79(118)128)93(143)108-66(26-33-151-3)86(136)107-65(23-10-11-30-103-100(101)102)85(135)110-70(41-82(131)132)90(140)109-68(88(138)114-72(46-124)92(142)117-84)38-57-43-104-63-21-8-6-19-61(57)63/h4-9,12,15-22,43-44,53,59,65-78,84,104-105,124-125,127H,10-11,13-14,23-42,45-52H2,1-3H3,(H,106,126)(H,107,136)(H,108,143)(H,109,140)(H,110,135)(H,111,137)(H,112,144)(H,113,145)(H,114,138)(H,115,141)(H,116,139)(H,117,142)(H,131,132)(H,133,134)(H,149,150)(H4,101,102,103)/t53-,59?,65+,66+,67+,68+,69+,70+,71-,72+,73+,74-,75+,76+,77+,78+,84+/m1/s1

Standard InChI Key:  AOGSPKZQKPEVCB-QKVRSOQVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2215.55

Molecular Weight (Monoisotopic): 2213.8468

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. Mudd GE, Scott H, Chen L, van Rietschoten K, Ivanova-Berndt G, Dzionek K, Brown A, Watcham S, White L, Park PU, Jeffrey P, Rigby M, Beswick P..  (2022)  Discovery of BT8009: A Nectin-4 Targeting Bicycle Toxin Conjugate for the Treatment of Cancer.,  65  (21.0): [PMID:36204777] [10.1021/acs.jmedchem.2c00065]

Source

Source(1):

• Scientific Literature